CAS 31787-50-5 2-Oxopropanethioamide (HCID 20765237)

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Basic information

CAS: 31787-50-5
Standard SMILES: CC(=O)C(N)=S
InChIKey: CUDPUYMADCMXBY-UHFFFAOYSA-N
Molecular formula: C3H5NOS
Average molar mass: 103.15 g/mol

Names & identifiers

Preferred name: 2-Oxopropanethioamide
IUPAC: 2-oxopropanethioamide
English name: 2-oxopropanethioamide
Molecular formula: C3H5NOS
Molecular weight: 103.14

Names & synonyms

2-oxopropanethioamide31787-50-5RefChem:477794969-922-7oxopropanethioamideMFCD19206043SCHEMBL931791SCHEMBL14620634CUDPUYMADCMXBY-UHFFFAOYSA-NGBA78750AKOS006338691BS-12673

Show more names

Propanethioamide, 2-oxo-

SY033101DB-135152CS-0047258EN300-122016F8881-3127

Database identifiers

CAS: 31787-50-5
PubChem CID: 20765237
EC Number: 969-922-7

Properties

Computed structural properties

XLogP: -0.4
Topological polar surface area: 75.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 6
Formal charge: 0
Complexity: 88.8

Physicochemical properties

Boiling point: 182.5 · 182.5±23.0 °C(Predicted)
Density: 1.23 · 1.230±0.06 g/cm3(Predicted)
pka: 10.96 · 10.96±0.29(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 · P280-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, 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 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.