5-(carbamothioylamino)-2-cyanobenzoic acid

C9H7N3O2S — CID 91875525

IUPAC5-(carbamothioylamino)-2-cyanobenzoic acid
SMILESN#Cc1ccc(NC(N)=S)cc1C(=O)O
InChIInChI=1S/C9H7N3O2S/c10-4-5-1-2-6(12-9(11)15)3-7(5)8(13)14/h1-3H,(H,13,14)(H3,11,12,15)
InChIKeyOLSCPRRJRPEOKI-UHFFFAOYSA-N
MW221.24 g/mol
LogP0.91
Rot. Bonds2

About 5-(carbamothioylamino)-2-cyanobenzoic acid

5-(carbamothioylamino)-2-cyanobenzoic acid (PubChem CID 91875525) has the molecular formula C9H7N3O2S and a molecular weight of 221.24 g/mol. Its IUPAC name is 5-(carbamothioylamino)-2-cyanobenzoic acid.

Molecular Properties

Compound Name5-(carbamothioylamino)-2-cyanobenzoic acid
PubChem CID91875525
Molecular FormulaC9H7N3O2S
Molecular Weight221.24 g/mol
Exact Mass221.03
IUPAC Name5-(carbamothioylamino)-2-cyanobenzoic acid
SMILESN#Cc1ccc(NC(N)=S)cc1C(=O)O
InChIInChI=1S/C9H7N3O2S/c10-4-5-1-2-6(12-9(11)15)3-7(5)8(13)14/h1-3H,(H,13,14)(H3,11,12,15)
InChIKeyOLSCPRRJRPEOKI-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

4-(carbamothioylamino)-2-cyanobenzoic acid
CID 91875432
2-cyano-5-methylbenzoic acid
CID 66570727
2-[(4-cyano-3-methoxyphenyl)carbamoyl]benzoic acid
CID 85473077
N-(3,4-dicyanophenyl)acetamide
CID 12938829
2-carbamoylbenzoic acid;methyl 2-cyanobenzoate
CID 157481370
5-(carbamothioylamino)-2-(oxolan-2-ylmethylamino)benzoic acid
CID 169357000
O-methyl N-(4-cyano-3-methylphenyl)carbamothioate
CID 145054774
1-(3,4-dicyanophenyl)-3-phenylthiourea
CID 107788676
5-(carbamothioylamino)-1-benzothiophene-2-carboxylic acid
CID 169360015
2,3-dichloro-4-cyanobenzoic acid
CID 123228484
N-(3-cyano-4-methoxyphenyl)acetamide
CID 5070081
(4-acetyl-3-bromophenyl)thiourea
CID 169358240

Frequently Asked Questions

What is the IUPAC name of 5-(carbamothioylamino)-2-cyanobenzoic acid?
The IUPAC name of 5-(carbamothioylamino)-2-cyanobenzoic acid (CID 91875525) is 5-(carbamothioylamino)-2-cyanobenzoic acid.
What is the SMILES notation for 5-(carbamothioylamino)-2-cyanobenzoic acid?
The canonical SMILES for 5-(carbamothioylamino)-2-cyanobenzoic acid is N#Cc1ccc(NC(N)=S)cc1C(=O)O.
What is the InChIKey of 5-(carbamothioylamino)-2-cyanobenzoic acid?
The InChIKey is OLSCPRRJRPEOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2S/c10-4-5-1-2-6(12-9(11)15)3-7(5)8(13)14/h1-3H,(H,13,14)(H3,11,12,15).
What are the key properties of 5-(carbamothioylamino)-2-cyanobenzoic acid?
5-(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 5-(carbamothioylamino)-2-cyanobenzoic acid is sourced from PubChem (CID 91875525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).