5-chloro-3-phenyl-1H-benzimidazole-2-thione

C13H9ClN2S — CID 3061814

IUPAC5-chloro-3-phenyl-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C13H9ClN2S/c14-9-6-7-11-12(8-9)16(13(17)15-11)10-4-2-1-3-5-10/h1-8H,(H,15,17)
InChIKeyWVSHJRUHQDDXEF-UHFFFAOYSA-N
MW260.75 g/mol
LogP4.34
Rot. Bonds1

About 5-chloro-3-phenyl-1H-benzimidazole-2-thione

5-chloro-3-phenyl-1H-benzimidazole-2-thione (PubChem CID 3061814) has the molecular formula C13H9ClN2S and a molecular weight of 260.75 g/mol. Its IUPAC name is 5-chloro-3-phenyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-chloro-3-phenyl-1H-benzimidazole-2-thione
PubChem CID3061814
Molecular FormulaC13H9ClN2S
Molecular Weight260.75 g/mol
Exact Mass260.02
IUPAC Name5-chloro-3-phenyl-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C13H9ClN2S/c14-9-6-7-11-12(8-9)16(13(17)15-11)10-4-2-1-3-5-10/h1-8H,(H,15,17)
InChIKeyWVSHJRUHQDDXEF-UHFFFAOYSA-N
XLogP4.34
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.75
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-3-naphthalen-2-yl-1H-benzimidazole-2-thione
CID 115470025
5-chloro-3-(4-methylsulfonylphenyl)-1H-benzimidazole-2-thione
CID 115469865
3-(4-bromo-3-fluorophenyl)-5-chloro-1H-benzimidazole-2-thione
CID 115470149
6-chloro-3-(4-chlorophenyl)-1H-benzimidazole-2-thione
CID 43659314
3-(4-chlorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714192
5-chloro-3-[2-(methoxymethyl)phenyl]-1H-benzimidazole-2-thione
CID 115469978
5-chloro-3-(3-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 115470010
6-chloro-3-(4-iodophenyl)-1H-benzimidazole-2-thione
CID 43659435
3-(3-chlorophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66100730
6-fluoro-5-methoxy-3-phenyl-1H-benzimidazole-2-thione
CID 63598909
3-(3-chlorophenyl)-5,6-dimethoxy-1H-benzimidazole-2-thione
CID 83005897
6-bromo-3-(4-chlorophenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66086076

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-phenyl-1H-benzimidazole-2-thione?
The IUPAC name of 5-chloro-3-phenyl-1H-benzimidazole-2-thione (CID 3061814) is 5-chloro-3-phenyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-chloro-3-phenyl-1H-benzimidazole-2-thione?
The canonical SMILES for 5-chloro-3-phenyl-1H-benzimidazole-2-thione is S=c1[nH]c2ccc(Cl)cc2n1-c1ccccc1.
What is the InChIKey of 5-chloro-3-phenyl-1H-benzimidazole-2-thione?
The InChIKey is WVSHJRUHQDDXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2S/c14-9-6-7-11-12(8-9)16(13(17)15-11)10-4-2-1-3-5-10/h1-8H,(H,15,17).
What are the key properties of 5-chloro-3-phenyl-1H-benzimidazole-2-thione?
5-chloro-3-phenyl-1H-benzimidazole-2-thione has a molecular weight of 260.75 g/mol, XLogP of 4.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-phenyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 3061814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).