Basic information
- CAS
23056-10-2- Standard SMILES
N#CSc1cnc(N)s1- InChIKey
HUMARXMRTXDPPK-UHFFFAOYSA-N- Molecular formula
- C4H3N3S2
- Average molar mass
- 157.2 g/mol
- Monoisotopic mass
- 156.9768391
Names & identifiers
- Preferred name
- [(2-Amino-1,3-thiazol-5-yl)sulfanyl]formonitrile
- IUPAC
- (2-amino-1,3-thiazol-5-yl) thiocyanate
- English name
- 5-Thiocyanato-thiazol-2-ylamine
- Molecular formula
- C4H3N3S2
- Molecular weight
- 157.22
Names & synonyms
5-Thiocyanato-thiazol-2-ylamine[(2-amino-1,3-thiazol-5-yl)sulfanyl]formonitrile((2-amino-1,3-thiazol-5-yl)sulfanyl)formonitrileRefChem:389682109-011-6858-010-35-thiocyanatothiazol-2-amine23056-10-2Thiocyanic acid, 2-amino-5-thiazolyl ester(2-amino-1,3-thiazol-5-yl) thiocyanateMFCD007279802-amino-5-thiocyanatothiazole
Show more names
C4H3N3S2(2-aminothiazol-5-yl) thiocyanate2-amino-1,3-thiazol-5-yl thiocyanateBAS 004920235-thiocyano-2-aminothiazole5-thiocyanato-2-aminothiazoleSCHEMBL7370782-amino-5-thiocyanato-thiazole
Database identifiers
- CAS
23056-10-2- PubChem CID
- 3109677
- DTXSID
DTXSID00389342- ChEMBL
CHEMBL5598186- EC Number
- 109-011-6、858-010-3
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 116 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 140
Physicochemical properties
- Melting point
- 145 °C · 145 °C (decomp)
- Boiling point
- 369.6 · 369.6±15.0 °C(Predicted)
- Density
- 1.56 · 1.56±0.1 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- pka
- 2.52 · 2.52±0.10(Predicted)
- Appearance
- Yellow to brown Solid
- InChI
- InChI=1S/C4H3N3S2/c5-2-8-3-1-7-4(6)9-3/h1H,(H2,6,7)
- InChIKey
- HUMARXMRTXDPPK-UHFFFAOYSA-N
- SMILES
- S(C1SC(N)=NC=1)C#N
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H332-H335
- Precautionary statements
- 280 · P280-P305+P351+P338-P310
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P260, P261, P264, P270, P271, P280, P301+P316, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Hazard information
Hazard Classes and Categories
Acute Tox. 3 (100%)
Acute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H332-H335
- Precautionary statements
- P280-P305+P351+P338-P310
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers49 total
韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
上海冬洋生物科技有限公司0512-13601744364 13601744364
西安美科生物科技有限公司029-18710438009 18710438009 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
上海药诚医药科技合伙企业（有限合伙）400-6181121 18616381138 · [email protected]
Related reactions
26 records
Compound notes
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