6-(carbamothioylamino)-3H-benzimidazole-5-carboxylic acid

C9H8N4O2S — CID 169357904

IUPAC6-(carbamothioylamino)-3H-benzimidazole-5-carboxylic acid
SMILESNC(=S)Nc1cc2nc[nH]c2cc1C(=O)O
InChIInChI=1S/C9H8N4O2S/c10-9(16)13-5-2-7-6(11-3-12-7)1-4(5)8(14)15/h1-3H,(H,11,12)(H,14,15)(H3,10,13,16)
InChIKeyPRSYRWPFTORSLZ-UHFFFAOYSA-N
MW236.26 g/mol
LogP0.92
Rot. Bonds2

About 6-(carbamothioylamino)-3H-benzimidazole-5-carboxylic acid

6-(carbamothioylamino)-3H-benzimidazole-5-carboxylic acid (PubChem CID 169357904) has the molecular formula C9H8N4O2S and a molecular weight of 236.26 g/mol. Its IUPAC name is 6-(carbamothioylamino)-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name6-(carbamothioylamino)-3H-benzimidazole-5-carboxylic acid
PubChem CID169357904
Molecular FormulaC9H8N4O2S
Molecular Weight236.26 g/mol
Exact Mass236.04
IUPAC Name6-(carbamothioylamino)-3H-benzimidazole-5-carboxylic acid
SMILESNC(=S)Nc1cc2nc[nH]c2cc1C(=O)O
InChIInChI=1S/C9H8N4O2S/c10-9(16)13-5-2-7-6(11-3-12-7)1-4(5)8(14)15/h1-3H,(H,11,12)(H,14,15)(H3,10,13,16)
InChIKeyPRSYRWPFTORSLZ-UHFFFAOYSA-N
XLogP0.92
TPSA104.03 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-3H-benzimidazole-5-carboxamide
CID 130781668
6-[(4-methylphenyl)carbamoyl]-3H-benzimidazole-5-carboxylic acid
CID 123402991
6-chloro-1H-benzimidazole-5-carboxylic acid
CID 57429095
6-(hydroxymethyl)-1H-benzimidazole-5-carboxylic acid
CID 130864914
2-(carbamothioylamino)-5-hydroxy-4-methylbenzoic acid
CID 169359535
2-chloro-1-[6-[(N'-chlorocarbamimidoyl)amino]-1H-benzimidazol-5-yl]guanidine
CID 70627804
6-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3H-benzimidazole-5-carboxylic acid
CID 169329162
N-(3-carbamoylphenyl)-3H-benzimidazole-5-carboxamide
CID 60630265
6-methoxy-N,N-dimethyl-3H-benzimidazole-5-carboxamide
CID 157021510
4-bromo-5-(carbamothioylamino)-2-methylbenzoic acid
CID 169359584
5-(3H-benzimidazol-5-yl)-2,3-dimethylbenzamide
CID 175533008
1-amino-3-(3H-benzimidazol-5-yl)urea
CID 115192411

Frequently Asked Questions

What is the IUPAC name of 6-(carbamothioylamino)-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 6-(carbamothioylamino)-3H-benzimidazole-5-carboxylic acid (CID 169357904) is 6-(carbamothioylamino)-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 6-(carbamothioylamino)-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 6-(carbamothioylamino)-3H-benzimidazole-5-carboxylic acid is NC(=S)Nc1cc2nc[nH]c2cc1C(=O)O.
What is the InChIKey of 6-(carbamothioylamino)-3H-benzimidazole-5-carboxylic acid?
The InChIKey is PRSYRWPFTORSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2S/c10-9(16)13-5-2-7-6(11-3-12-7)1-4(5)8(14)15/h1-3H,(H,11,12)(H,14,15)(H3,10,13,16).
What are the key properties of 6-(carbamothioylamino)-3H-benzimidazole-5-carboxylic acid?
6-(carbamothioylamino)-3H-benzimidazole-5-carboxylic acid has a molecular weight of 236.26 g/mol, XLogP of 0.92, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(carbamothioylamino)-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 169357904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).