6-methyl-3-thiophen-3-yl-1H-benzimidazole-2-thione

C12H10N2S2 — CID 66350639

IUPAC6-methyl-3-thiophen-3-yl-1H-benzimidazole-2-thione
SMILESCc1ccc2c(c1)[nH]c(=S)n2-c1ccsc1
InChIInChI=1S/C12H10N2S2/c1-8-2-3-11-10(6-8)13-12(15)14(11)9-4-5-16-7-9/h2-7H,1H3,(H,13,15)
InChIKeyYBCWHXXLHGXOAM-UHFFFAOYSA-N
MW246.36 g/mol
LogP4.06
Rot. Bonds1

About 6-methyl-3-thiophen-3-yl-1H-benzimidazole-2-thione

6-methyl-3-thiophen-3-yl-1H-benzimidazole-2-thione (PubChem CID 66350639) has the molecular formula C12H10N2S2 and a molecular weight of 246.36 g/mol. Its IUPAC name is 6-methyl-3-thiophen-3-yl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-methyl-3-thiophen-3-yl-1H-benzimidazole-2-thione
PubChem CID66350639
Molecular FormulaC12H10N2S2
Molecular Weight246.36 g/mol
Exact Mass246.03
IUPAC Name6-methyl-3-thiophen-3-yl-1H-benzimidazole-2-thione
SMILESCc1ccc2c(c1)[nH]c(=S)n2-c1ccsc1
InChIInChI=1S/C12H10N2S2/c1-8-2-3-11-10(6-8)13-12(15)14(11)9-4-5-16-7-9/h2-7H,1H3,(H,13,15)
InChIKeyYBCWHXXLHGXOAM-UHFFFAOYSA-N
XLogP4.06
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-thiophen-3-yl-1H-benzimidazole-2-thione?
The IUPAC name of 6-methyl-3-thiophen-3-yl-1H-benzimidazole-2-thione (CID 66350639) is 6-methyl-3-thiophen-3-yl-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-methyl-3-thiophen-3-yl-1H-benzimidazole-2-thione?
The canonical SMILES for 6-methyl-3-thiophen-3-yl-1H-benzimidazole-2-thione is Cc1ccc2c(c1)[nH]c(=S)n2-c1ccsc1.
What is the InChIKey of 6-methyl-3-thiophen-3-yl-1H-benzimidazole-2-thione?
The InChIKey is YBCWHXXLHGXOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2S2/c1-8-2-3-11-10(6-8)13-12(15)14(11)9-4-5-16-7-9/h2-7H,1H3,(H,13,15).
What are the key properties of 6-methyl-3-thiophen-3-yl-1H-benzimidazole-2-thione?
6-methyl-3-thiophen-3-yl-1H-benzimidazole-2-thione has a molecular weight of 246.36 g/mol, XLogP of 4.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-thiophen-3-yl-1H-benzimidazole-2-thione is sourced from PubChem (CID 66350639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).