1H-benzimidazole-2-carbothioic S-acid

C8H6N2OS — CID 19781386

IUPAC1H-benzimidazole-2-carbothioic S-acid
SMILESO=C(S)c1nc2ccccc2[nH]1
InChIInChI=1S/C8H6N2OS/c11-8(12)7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)(H,11,12)
InChIKeySYMCCUWGJDCFMC-UHFFFAOYSA-N
MW178.22 g/mol
LogP1.63
Rot. Bonds1

About 1H-benzimidazole-2-carbothioic S-acid

1H-benzimidazole-2-carbothioic S-acid (PubChem CID 19781386) has the molecular formula C8H6N2OS and a molecular weight of 178.22 g/mol. Its IUPAC name is 1H-benzimidazole-2-carbothioic S-acid.

Molecular Properties

Compound Name1H-benzimidazole-2-carbothioic S-acid
PubChem CID19781386
Molecular FormulaC8H6N2OS
Molecular Weight178.22 g/mol
Exact Mass178.02
IUPAC Name1H-benzimidazole-2-carbothioic S-acid
SMILESO=C(S)c1nc2ccccc2[nH]1
InChIInChI=1S/C8H6N2OS/c11-8(12)7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)(H,11,12)
InChIKeySYMCCUWGJDCFMC-UHFFFAOYSA-N
XLogP1.63
TPSA45.75 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.22
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 174957595
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2-(1H-benzimidazol-2-yl)-2-sulfanylideneacetaldehyde
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1H-benzimidazol-2-yl-(2-bromophenyl)methanone
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N-[2,2-bis(4-fluorophenyl)-2-hydroxyethyl]-1H-benzimidazole-2-carboxamide
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CID 163227911

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole-2-carbothioic S-acid?
The IUPAC name of 1H-benzimidazole-2-carbothioic S-acid (CID 19781386) is 1H-benzimidazole-2-carbothioic S-acid.
What is the SMILES notation for 1H-benzimidazole-2-carbothioic S-acid?
The canonical SMILES for 1H-benzimidazole-2-carbothioic S-acid is O=C(S)c1nc2ccccc2[nH]1.
What is the InChIKey of 1H-benzimidazole-2-carbothioic S-acid?
The InChIKey is SYMCCUWGJDCFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2OS/c11-8(12)7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)(H,11,12).
What are the key properties of 1H-benzimidazole-2-carbothioic S-acid?
1H-benzimidazole-2-carbothioic S-acid has a molecular weight of 178.22 g/mol, XLogP of 1.63, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole-2-carbothioic S-acid is sourced from PubChem (CID 19781386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).