4-(Carbamothioylamino)benzene-1-sulfonic acid

HCID 14201178

Notes Reactions

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Basic information

CAS: 116432-96-3
Standard SMILES: NC(=S)Nc1ccc(S(=O)(=O)O)cc1
InChIKey: KHMVPPUPOGJSFK-UHFFFAOYSA-N
Molecular formula: C7H8N2O3S2
Average molar mass: 232.3 g/mol
Monoisotopic mass: 231.99763447

Names & identifiers

Preferred name: 4-(Carbamothioylamino)benzene-1-sulfonic acid
IUPAC: 4-(carbamothioylamino)benzenesulfonic acid

Names & synonyms

116432-96-34-Thioureidobenzenesulfonic acidBenzenesulfonic acid, 4-[(aminothioxomethyl)amino]-4-(Carbamothioylamino)benzene-1-sulfonic acidSCHEMBL3896906DTXSID60557308DB-1843804-[(Aminothioxomethyl)amino]benzenesulfonic acid

Database identifiers

CAS: 116432-96-3
PubChem CID: 14201178
DTXSID: DTXSID60557308

Properties

Computed structural properties

XLogP: -0.1
Topological polar surface area: 133 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 301

Related reactions

2 records

New reaction record

HRID 694988As productTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 1127320As productTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

Compound notes

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