5-chloro-3-(furan-2-ylmethyl)-1H-benzimidazole-2-thione

C12H9ClN2OS — CID 115469800

IUPAC5-chloro-3-(furan-2-ylmethyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccc(Cl)cc2n1Cc1ccco1
InChIInChI=1S/C12H9ClN2OS/c13-8-3-4-10-11(6-8)15(12(17)14-10)7-9-2-1-5-16-9/h1-6H,7H2,(H,14,17)
InChIKeyRZKZVBPKVXSXCU-UHFFFAOYSA-N
MW264.74 g/mol
LogP3.99
Rot. Bonds2

About 5-chloro-3-(furan-2-ylmethyl)-1H-benzimidazole-2-thione

5-chloro-3-(furan-2-ylmethyl)-1H-benzimidazole-2-thione (PubChem CID 115469800) has the molecular formula C12H9ClN2OS and a molecular weight of 264.74 g/mol. Its IUPAC name is 5-chloro-3-(furan-2-ylmethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-chloro-3-(furan-2-ylmethyl)-1H-benzimidazole-2-thione
PubChem CID115469800
Molecular FormulaC12H9ClN2OS
Molecular Weight264.74 g/mol
Exact Mass264.01
IUPAC Name5-chloro-3-(furan-2-ylmethyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccc(Cl)cc2n1Cc1ccco1
InChIInChI=1S/C12H9ClN2OS/c13-8-3-4-10-11(6-8)15(12(17)14-10)7-9-2-1-5-16-9/h1-6H,7H2,(H,14,17)
InChIKeyRZKZVBPKVXSXCU-UHFFFAOYSA-N
XLogP3.99
TPSA33.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.74
LogP ≤ 53.99
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 5-chloro-3-(furan-2-ylmethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 5-chloro-3-(furan-2-ylmethyl)-1H-benzimidazole-2-thione (CID 115469800) is 5-chloro-3-(furan-2-ylmethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-chloro-3-(furan-2-ylmethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5-chloro-3-(furan-2-ylmethyl)-1H-benzimidazole-2-thione is S=c1[nH]c2ccc(Cl)cc2n1Cc1ccco1.
What is the InChIKey of 5-chloro-3-(furan-2-ylmethyl)-1H-benzimidazole-2-thione?
The InChIKey is RZKZVBPKVXSXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2OS/c13-8-3-4-10-11(6-8)15(12(17)14-10)7-9-2-1-5-16-9/h1-6H,7H2,(H,14,17).
What are the key properties of 5-chloro-3-(furan-2-ylmethyl)-1H-benzimidazole-2-thione?
5-chloro-3-(furan-2-ylmethyl)-1H-benzimidazole-2-thione has a molecular weight of 264.74 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(furan-2-ylmethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 115469800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).