5-Cyclohexyl-1,3,4-thiadiazol-2-amine

HCID 732629

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Basic information

CAS: 56882-77-0
Standard SMILES: Nc1nnc(C2CCCCC2)s1
InChIKey: BLBDGPFJLDEFFL-UHFFFAOYSA-N
Molecular formula: C8H13N3S
Average molar mass: 183.28 g/mol
Monoisotopic mass: 183.08301842

Names & identifiers

Preferred name: 5-Cyclohexyl-1,3,4-thiadiazol-2-amine
IUPAC: 5-cyclohexyl-1,3,4-thiadiazol-2-amine
English name: 4-thiadiazole,2-amino-5-cyclohexyl-3
Molecular formula: C8H13N3S
Molecular weight: 183.27

Names & synonyms

5-cyclohexyl-1,3,4-thiadiazol-2-amineRefChem:535113824-205-756882-77-0MFCD004697152-Amino-5-cyclohexyl-1,3,4-thiadiazole1,3,4-Thiadiazole, 2-amino-5-cyclohexyl-2-Amino-5-cicloesil-1,3,4-tiadiazolo [Italian]2-Amino-5-cicloesil-1,3,4-tiadiazolo5-cyclohexyl-1,3,4-thiadiazole-2-ylamineL 1491BRN 0142171

Show more names

1,3,4-Thiadiazol-2-amine, 5-cyclohexyl-

5-cyclohexyl-2-amino-1,3,4-thiadiazole4-thiadiazole,2-amino-5-cyclohexyl-3Cambridge id 5301331Oprea1_299390Oprea1_8035144-27-00-08089 (Beilstein Handbook Reference)SCHEMBL295296CHEMBL5486112

Database identifiers

CAS: 56882-77-0
PubChem CID: 732629
DTXSID: DTXSID70205409
ChEMBL: CHEMBL5486112
EC Number: 824-205-7
Nikkaji: J2.351.252A

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 80 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 147

Physicochemical properties

Melting point: 243 · 243-245 °C
Boiling point: 343.8 · 343.8±25.0 °C(Predicted)
Density: 1.231 · 1.231±0.06 g/cm3(Predicted)
pka: 3.73 · 3.73±0.10(Predicted)
form: solid
InChI: 1S/C8H13N3S/c9-8-11-10-7(12-8)6-4-2-1-3-5-6/h6H,1-5H2,(H2,9,11)
InChIKey: BLBDGPFJLDEFFL-UHFFFAOYSA-N
SMILES: NC1=NN=C(C2CCCCC2)S1
EWG's Food Scores: 1 · 1
UNSPSC Code: 12352116 · 12352116
NACRES: 21 · NA.21
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301
Precautionary statements: 301 · P301+P310
Hazard Codes: T
Risk Statements: 25 · 25
Safety Statements: 45 · 45
RIDADR: 2811 · UN 2811 6.1 / PGIII
WGK Germany: 3 · WGK 3
HazardClass: IRRITANT
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

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (50%)

Safety data

wgk: WGK 3
ridadr: UN 2811 6.1 / PGIII
risk_code: 25
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: T
safety_code: 45
hazard_class: IRRITANT
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard statements: H301
Hazard Classifications: Acute Tox. 3 Oral
Precautionary statements: P301+P310