Allylthiourea

HCID 1549517CAS 109-57-9

Completing data — usually done within a minute

Substructure search Find similar structures

Basic information

Standard SMILES: C=CCNC(N)=S
InChIKey: HTKFORQRBXIQHD-UHFFFAOYSA-N
Molecular formula: C4H8N2S
Average molar mass: 116.189 g/mol
Monoisotopic mass: 116.04081926

Names & identifiers

Preferred name: Allylthiourea
IUPAC: N-Prop-2-en-1-ylthiourea
English name: N-Allylthiourea
Molecular formula: C4H8N2S
Molecular weight: 116.18

Names & synonyms

ALLYLTHIOUREAN-ALLYLTHIOUREATHIOSINAMINE1-ALLYL-2-THIOUREATiosinamineu19571U 19571AMINOSINRhodalinRhodallin

Database identifiers

CAS: 109-57-9
PubChem CID: 1549517
DTXSID: DTXSID3024449
ChEMBL: CHEMBL1451910
ChEBI: CHEBI:74079
UNII: 706IDJ14B7
EC Number: 203-683-5
Nikkaji: J2.432E

Properties

Physicochemical properties

Melting point: 70 · 70-72 °C(lit.)
Boiling point: 191.3 · 191.3±33.0 °C(Predicted)
bulk density: 550 kg/m3 · 550kg/m3
Density: 1.11 g/mL · 1.11 g/mL at 25 °C(lit.)
refractive index: 1.5936 · 1.5936 (estimate)
storage temp.: 30 °C · Store below +30°C.
solubility: 2 O: · H2O: soluble30 parts
form: Powder, Crystals, Granules or Chunks
pka: 14.57 · 14.57±0.70(Predicted)
Specific Gravity: 1.111 · 1.111.219 (20/20℃)
color: White to light beige
Water Solubility: 67 g/L · 67 g/L (20 ºC)
Merck: 14 · 14,9362
BRN: 1071470 · 1071470
Stability: Stable. Incompatible with strong oxidizing agents.
InChI: 1S/C4H8N2S/c1-2-3-6-4(5)7/h2H,1,3H2,(H3,5,6,7)
InChIKey: HTKFORQRBXIQHD-UHFFFAOYSA-N
SMILES: NC(=S)NCC=C
CAS DataBase Reference: 109 · 109-57-9(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 706 IDJ14B7 · 706IDJ14B7
NIST Chemistry Reference: Allylthiourea(109-57-9)
EPA Substance Registry System: Allylthiourea (109-57-9)
UNSPSC Code: 12352111 · 12352111
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: 2 · 2
RTECS: 8050000 · YR8050000
TSCA: TSCA listed
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29309070 · 29309070
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: 50 orally · LD50 orally in rats: 200 mg/kg (Dieke)

Safety & regulation

Safety data

PPE: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
wgk: 2
tsca: TSCA listed
rtecs: YR8050000
ridadr: UN 2811 6.1/PG 3
hs_code: 29309070
Toxicity: LD50 orally in rats: 200 mg/kg (Dieke)
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
Hazard Classifications: Acute Tox. 3 Oral
Precautionary statements: P264-P270-P301+P310-P405-P501

Chemistry & industry

Applications · 2 items

UsesN-Allylthiourea is a nitrification inhibitor used in the study on the transformation of diclofenac, naproxen and bisoprolol under aerobic and anaerobic conditions. It is also used in medicine to minimize scar tissue in order to fight against a type of dermatitis. Further, it inhibits the growth of transplanted tumors in mice. It acts as a chelating agent. In addition, it is used in cosmetics, preservative and in organic synthesis.

General DescriptionWhite crystalline solid with a slight garlic odor.

Preparation methods · 1 item

PreparationIn the presence of potassium iodide, in ethanol solution, chloropropene is reacted with sodium thiocyanide to form allyl isothiocyanate, which is then ammoniated in ammonium hydroxide solution, concentrated, cooled and crystallized, filtered, washed, and recrystallized in ethanol or water to produce Allylthiourea.

Upstream & downstream products

Upstream raw materials

Downstream products

ALLYLUREA 2-Thiazolamine, 4,5-dihydro-5-methyl-N-Allyl-4-(2-Chlorophenyl)Thiazol-2-Amine ALLYL-(4-PHENYL-THIAZOL-2-YL)-AMINE

Suppliers50 total

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]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

河北创海生物科技有限公司+86-86-13131129325 · [email protected]

爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

Additional notes

DefinitionChEBI: Allylthiourea is a thiourea with a prop-2-enyl group attached to one of the amines. It has a role as a metabolite. It is functionally related to a thiourea.