3-sulfanyl-1H-benzimidazole-2-thione

C7H6N2S2 — CID 141193397

IUPAC3-sulfanyl-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccccc2n1S
InChIInChI=1S/C7H6N2S2/c10-7-8-5-3-1-2-4-6(5)9(7)11/h1-4,11H,(H,8,10)
InChIKeyQWJLFAGREBFIMV-UHFFFAOYSA-N
MW182.27 g/mol
LogP2.39
Rot. Bonds

About 3-sulfanyl-1H-benzimidazole-2-thione

3-sulfanyl-1H-benzimidazole-2-thione (PubChem CID 141193397) has the molecular formula C7H6N2S2 and a molecular weight of 182.27 g/mol. Its IUPAC name is 3-sulfanyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-sulfanyl-1H-benzimidazole-2-thione
PubChem CID141193397
Molecular FormulaC7H6N2S2
Molecular Weight182.27 g/mol
Exact Mass182.00
IUPAC Name3-sulfanyl-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccccc2n1S
InChIInChI=1S/C7H6N2S2/c10-7-8-5-3-1-2-4-6(5)9(7)11/h1-4,11H,(H,8,10)
InChIKeyQWJLFAGREBFIMV-UHFFFAOYSA-N
XLogP2.39
TPSA20.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-sulfanyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-sulfanyl-1H-benzimidazole-2-thione (CID 141193397) is 3-sulfanyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-sulfanyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-sulfanyl-1H-benzimidazole-2-thione is S=c1[nH]c2ccccc2n1S.
What is the InChIKey of 3-sulfanyl-1H-benzimidazole-2-thione?
The InChIKey is QWJLFAGREBFIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2S2/c10-7-8-5-3-1-2-4-6(5)9(7)11/h1-4,11H,(H,8,10).
What are the key properties of 3-sulfanyl-1H-benzimidazole-2-thione?
3-sulfanyl-1H-benzimidazole-2-thione has a molecular weight of 182.27 g/mol, XLogP of 2.39, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 141193397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).