3-[4-(sulfanylmethyl)phenyl]-1H-benzimidazole-2-thione

C14H12N2S2 — CID 88999888

IUPAC3-[4-(sulfanylmethyl)phenyl]-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccccc2n1-c1ccc(CS)cc1
InChIInChI=1S/C14H12N2S2/c17-9-10-5-7-11(8-6-10)16-13-4-2-1-3-12(13)15-14(16)18/h1-8,17H,9H2,(H,15,18)
InChIKeyARQLUIIMMDVVKZ-UHFFFAOYSA-N
MW272.40 g/mol
LogP4.12
Rot. Bonds2

About 3-[4-(sulfanylmethyl)phenyl]-1H-benzimidazole-2-thione

3-[4-(sulfanylmethyl)phenyl]-1H-benzimidazole-2-thione (PubChem CID 88999888) has the molecular formula C14H12N2S2 and a molecular weight of 272.40 g/mol. Its IUPAC name is 3-[4-(sulfanylmethyl)phenyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[4-(sulfanylmethyl)phenyl]-1H-benzimidazole-2-thione
PubChem CID88999888
Molecular FormulaC14H12N2S2
Molecular Weight272.40 g/mol
Exact Mass272.04
IUPAC Name3-[4-(sulfanylmethyl)phenyl]-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccccc2n1-c1ccc(CS)cc1
InChIInChI=1S/C14H12N2S2/c17-9-10-5-7-11(8-6-10)16-13-4-2-1-3-12(13)15-14(16)18/h1-8,17H,9H2,(H,15,18)
InChIKeyARQLUIIMMDVVKZ-UHFFFAOYSA-N
XLogP4.12
TPSA20.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 54.12
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-[4-(sulfanylmethyl)phenyl]-1H-benzimidazole-2-thione?
The IUPAC name of 3-[4-(sulfanylmethyl)phenyl]-1H-benzimidazole-2-thione (CID 88999888) is 3-[4-(sulfanylmethyl)phenyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[4-(sulfanylmethyl)phenyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[4-(sulfanylmethyl)phenyl]-1H-benzimidazole-2-thione is S=c1[nH]c2ccccc2n1-c1ccc(CS)cc1.
What is the InChIKey of 3-[4-(sulfanylmethyl)phenyl]-1H-benzimidazole-2-thione?
The InChIKey is ARQLUIIMMDVVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2S2/c17-9-10-5-7-11(8-6-10)16-13-4-2-1-3-12(13)15-14(16)18/h1-8,17H,9H2,(H,15,18).
What are the key properties of 3-[4-(sulfanylmethyl)phenyl]-1H-benzimidazole-2-thione?
3-[4-(sulfanylmethyl)phenyl]-1H-benzimidazole-2-thione has a molecular weight of 272.40 g/mol, XLogP of 4.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(sulfanylmethyl)phenyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 88999888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).