Thiobenzamide (HCID 683563)

Names & identifiers

Preferred name: Thiobenzamide
IUPAC: benzenecarbothioamide
English name: Thiobenzamide
Molecular formula: C7H7NS
Molecular weight: 137.2

Names & synonyms

THIOBENZAMIDEBenzenecarbothioamideBenzothioamide2227-79-48799VM9SXCDTXSID8062280RefChem:189418DTXCID3036654218-765-6Benzamide, thio-BenzothiamideTiobenzamide

Show more names

thio-benzamidCompound Fr13716Thiobenzamide,95%

MFCD00008060CHEMBL3739883aminophenylmethane-1-thionePhenylthioamideTiobenzamide [Italian]EINECS 218-765-6UNII-8799VM9SXCthio-benzamide

Database identifiers

CAS: 2227-79-4
PubChem CID: 683563
DTXSID: DTXSID8062280
ChEMBL: CHEMBL3739883
ChEBI: CHEBI:80418
UNII: 8799VM9SXC
EC Number: 218-765-6
Nikkaji: J29.488H

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 58.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 105

Physicochemical properties

Melting point: 113 · 113-117 °C (lit.)
Boiling point: 180 °C · 180 °C
Density: 1.1364 · 1.1364 (rough estimate)
refractive index: 1.55 · 1.5500 (estimate)
Flash point: 120 °C · 120°C
storage temp.: Sealed in dry,Room Temperature
form: Crystalline Powder
pka: 12.68 · 12.68±0.29(Predicted)
color: yellow
Water Solubility: Slightly soluble in water.
BRN: 606021 · 606021
InChI: InChI=1S/C7H7NS/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)
InChIKey: QIOZLISABUUKJY-UHFFFAOYSA-N
SMILES: C1(C(N)=S)=CC=CC=C1
CAS DataBase Reference: 2227 · 2227-79-4(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 8799 VM9SXC · 8799VM9SXC
EPA Substance Registry System: Benzenecarbothioamide (2227-79-4)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301
Precautionary statements: 264 · P264-P270-P301+P310-P405-P501
PPE: 2 · Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
Hazard Codes: T
Risk Statements: 25 · 25
Safety Statements: 45 · 45-24/25
RIDADR: 2811 · UN 2811 6.1/PG 3
WGK Germany: 3 · 3
RTECS: 5860000 · CV5860000
TSCA: TSCA listed
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29309090 · 29309090
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 3 Oral · Acute Tox. 3 Oral
Toxicity: 180 mmol/kg · mnt-mus-orl 180 mmol/kg MUREAV 192,141,87
Limited Quantities: 5 kg · 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 3 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory InformationBenzenecarbothioamide: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 3 (100%)

Regulatory information

Regulatory InformationBenzenecarbothioamide: Does not have an individual approval but may be used under an appropriate group standard

Safety data

PPE: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
wgk: 3
tsca: TSCA listed
rtecs: CV5860000
ridadr: UN 2811 6.1/PG 3
hs_code: 29309090
Toxicity: mnt-mus-orl 180 mmol/kg MUREAV 192,141,87
risk_code: 25
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: T
safety_code: 45-24/25
hazard_class: 6.1
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
packing_group: III
Hazard statements: H301
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Acute Tox. 3 Oral
Precautionary statements: P264-P270-P301+P310-P405-P501

Chemistry & industry

Pharmacology

MeSH Pharmacological Classification · 1 item

Drugs used in the treatment of tuberculosis. They are divided into two main classes: first-line agents, those with the greatest efficacy and acceptable degrees of toxicity used successfully in the great majority of cases; and second-line drugs used in drug-resistant cases or those in which some other patient-related condition has compromised the effectiveness of primary therapy.

Uses & manufacturing

General Manufacturing InformationBenzenecarbothioamide: ACTIVE

Applications

UsesThiobenzamide is useful for the preparation of amide and amidine adducts. It is also used to prepare 4-oxo-4H-chromene-3-carbothioic acid N-phenylamides. Further, it acts as a raw material in organic synthesis.

UsesThiobenzamide was used to prepare amide and amidine adducts. It was also used in the synthesis of 4-oxo-4H-chromene-3-carbothioic acid N-phenylamides.

Upstream & downstream products

Upstream raw materials

Benzenecarbothioamide, N-(4-methylphenyl)-1,3,2-Dioxaphosphorinane, 5,5-dimethyl-2-[(phenylthioxomethyl)thio]-, 2-sulfide (9CI)Phenyl-3H-1,2,4-dithiazol-3-one

Downstream products

4-(Morpholin-4-ylmethyl)-1,3-thiazol-2-amine 4-Methyl-2-phenyl-1,3-thiazole-5-carboxylic acid Ethyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate 2-Phenyl-1,3-thiazole-4-carbaldehyde 2-Phenyl-1,3-thiazole-4-carbohydrazide 2-Phenyl-1,3-thiazole-4-carbonyl chloride 2,4-Diphenyl-1,3-thiazole-5-carbaldehyde (2-Phenyl-1,3-thiazol-4-yl)methanol 4-Methyl-2-phenyl-1,3-thiazole-5-carbonyl chloride 2-Morpholin-4-yl-1,3-thiazol-4(5H)-one RARECHEM AL BI 1318 FENTIAZAC

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

南通润丰石油化工有限公司66017690 19952660367 · [email protected]

盐城通铭生物科技有限公司15195160625 · [email protected]

Additional notes

DefinitionChEBI: Thiobenzamide is a member of benzenes.

Related reactions

134 records

New reaction record

HRID 8927As reactantuspto-grants-2006_08

HRID 42306As reactantuspto-grants-2013_09

HRID 47283As reactantuspto-grants-2004_03

HRID 49382As reactantuspto-grants-2004_03

HRID 60047As reactantuspto-grants-2016_09

HRID 60053As reactantuspto-grants-2016_09

HRID 130341As reactantuspto-grants-2008_06

HRID 160089As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

Linked notes

Loading…

Basic information