4-(carbamothioylamino)-2-cyanobenzoic acid

C9H7N3O2S — CID 91875432

IUPAC4-(carbamothioylamino)-2-cyanobenzoic acid
SMILESN#Cc1cc(NC(N)=S)ccc1C(=O)O
InChIInChI=1S/C9H7N3O2S/c10-4-5-3-6(12-9(11)15)1-2-7(5)8(13)14/h1-3H,(H,13,14)(H3,11,12,15)
InChIKeyIDXJKQPIDYSSLF-UHFFFAOYSA-N
MW221.24 g/mol
LogP0.91
Rot. Bonds2

About 4-(carbamothioylamino)-2-cyanobenzoic acid

4-(carbamothioylamino)-2-cyanobenzoic acid (PubChem CID 91875432) has the molecular formula C9H7N3O2S and a molecular weight of 221.24 g/mol. Its IUPAC name is 4-(carbamothioylamino)-2-cyanobenzoic acid.

Molecular Properties

Compound Name4-(carbamothioylamino)-2-cyanobenzoic acid
PubChem CID91875432
Molecular FormulaC9H7N3O2S
Molecular Weight221.24 g/mol
Exact Mass221.03
IUPAC Name4-(carbamothioylamino)-2-cyanobenzoic acid
SMILESN#Cc1cc(NC(N)=S)ccc1C(=O)O
InChIInChI=1S/C9H7N3O2S/c10-4-5-3-6(12-9(11)15)1-2-7(5)8(13)14/h1-3H,(H,13,14)(H3,11,12,15)
InChIKeyIDXJKQPIDYSSLF-UHFFFAOYSA-N
XLogP0.91
TPSA99.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(carbamothioylamino)-2-cyanobenzoic acid
CID 91875525
2-cyano-4-nitrobenzoic acid
CID 14468708
(4-acetyl-3-bromophenyl)thiourea
CID 169358240
N-(3,4-dicyanophenyl)acetamide
CID 12938829
N-[2-bromo-4-(carbamothioylamino)phenyl]benzamide
CID 169358569
4-amino-N-(4-aminophenyl)-2-cyanobenzamide
CID 19689750
1-(3,4-dicyanophenyl)-3-phenylthiourea
CID 107788676
O-methyl N-(4-cyano-3-methylphenyl)carbamothioate
CID 145054774
2-cyano-4-isocyanatobenzoic acid
CID 169355000
2-[(4-cyano-3-methoxyphenyl)carbamoyl]benzoic acid
CID 85473077
2,3-dichloro-4-cyanobenzoic acid
CID 123228484
N-(3-cyano-4-methoxyphenyl)acetamide
CID 5070081

Frequently Asked Questions

What is the IUPAC name of 4-(carbamothioylamino)-2-cyanobenzoic acid?
The IUPAC name of 4-(carbamothioylamino)-2-cyanobenzoic acid (CID 91875432) is 4-(carbamothioylamino)-2-cyanobenzoic acid.
What is the SMILES notation for 4-(carbamothioylamino)-2-cyanobenzoic acid?
The canonical SMILES for 4-(carbamothioylamino)-2-cyanobenzoic acid is N#Cc1cc(NC(N)=S)ccc1C(=O)O.
What is the InChIKey of 4-(carbamothioylamino)-2-cyanobenzoic acid?
The InChIKey is IDXJKQPIDYSSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2S/c10-4-5-3-6(12-9(11)15)1-2-7(5)8(13)14/h1-3H,(H,13,14)(H3,11,12,15).
What are the key properties of 4-(carbamothioylamino)-2-cyanobenzoic acid?
4-(carbamothioylamino)-2-cyanobenzoic acid has a molecular weight of 221.24 g/mol, XLogP of 0.91, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(carbamothioylamino)-2-cyanobenzoic acid is sourced from PubChem (CID 91875432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).