5-chloro-3-naphthalen-2-yl-1H-benzimidazole-2-thione

C17H11ClN2S — CID 115470025

IUPAC5-chloro-3-naphthalen-2-yl-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccc(Cl)cc2n1-c1ccc2ccccc2c1
InChIInChI=1S/C17H11ClN2S/c18-13-6-8-15-16(10-13)20(17(21)19-15)14-7-5-11-3-1-2-4-12(11)9-14/h1-10H,(H,19,21)
InChIKeyHWFJUGDTEKVLLG-UHFFFAOYSA-N
MW310.81 g/mol
LogP5.49
Rot. Bonds1

About 5-chloro-3-naphthalen-2-yl-1H-benzimidazole-2-thione

5-chloro-3-naphthalen-2-yl-1H-benzimidazole-2-thione (PubChem CID 115470025) has the molecular formula C17H11ClN2S and a molecular weight of 310.81 g/mol. Its IUPAC name is 5-chloro-3-naphthalen-2-yl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-chloro-3-naphthalen-2-yl-1H-benzimidazole-2-thione
PubChem CID115470025
Molecular FormulaC17H11ClN2S
Molecular Weight310.81 g/mol
Exact Mass310.03
IUPAC Name5-chloro-3-naphthalen-2-yl-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccc(Cl)cc2n1-c1ccc2ccccc2c1
InChIInChI=1S/C17H11ClN2S/c18-13-6-8-15-16(10-13)20(17(21)19-15)14-7-5-11-3-1-2-4-12(11)9-14/h1-10H,(H,19,21)
InChIKeyHWFJUGDTEKVLLG-UHFFFAOYSA-N
XLogP5.49
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.81
LogP ≤ 55.49
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-phenyl-1H-benzimidazole-2-thione
CID 3061814
3-(4-bromo-3-fluorophenyl)-5-chloro-1H-benzimidazole-2-thione
CID 115470149
5-chloro-3-(4-methylsulfonylphenyl)-1H-benzimidazole-2-thione
CID 115469865
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-isoquinolin-5-yl-1H-benzimidazole-2-thione
CID 115469930
5-chloro-3-[2-(methoxymethyl)phenyl]-1H-benzimidazole-2-thione
CID 115469978
5-bromo-3-(3,4-dichlorophenyl)-1H-benzimidazole-2-thione
CID 65346934
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
3-(4-bromo-3-chlorophenyl)-5-methoxy-1H-benzimidazole-2-thione
CID 107613867

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-naphthalen-2-yl-1H-benzimidazole-2-thione?
The IUPAC name of 5-chloro-3-naphthalen-2-yl-1H-benzimidazole-2-thione (CID 115470025) is 5-chloro-3-naphthalen-2-yl-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-chloro-3-naphthalen-2-yl-1H-benzimidazole-2-thione?
The canonical SMILES for 5-chloro-3-naphthalen-2-yl-1H-benzimidazole-2-thione is S=c1[nH]c2ccc(Cl)cc2n1-c1ccc2ccccc2c1.
What is the InChIKey of 5-chloro-3-naphthalen-2-yl-1H-benzimidazole-2-thione?
The InChIKey is HWFJUGDTEKVLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2S/c18-13-6-8-15-16(10-13)20(17(21)19-15)14-7-5-11-3-1-2-4-12(11)9-14/h1-10H,(H,19,21).
What are the key properties of 5-chloro-3-naphthalen-2-yl-1H-benzimidazole-2-thione?
5-chloro-3-naphthalen-2-yl-1H-benzimidazole-2-thione has a molecular weight of 310.81 g/mol, XLogP of 5.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-naphthalen-2-yl-1H-benzimidazole-2-thione is sourced from PubChem (CID 115470025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).