2-(chloromethyl)-1-(thian-2-ylmethyl)benzimidazole-4-carbonitrile

C15H16ClN3S — CID 104719842

IUPAC2-(chloromethyl)-1-(thian-2-ylmethyl)benzimidazole-4-carbonitrile
SMILESN#Cc1cccc2c1nc(CCl)n2CC1CCCCS1
InChIInChI=1S/C15H16ClN3S/c16-8-14-18-15-11(9-17)4-3-6-13(15)19(14)10-12-5-1-2-7-20-12/h3-4,6,12H,1-2,5,7-8,10H2
InChIKeyGFPGGTPVYMUCEU-UHFFFAOYSA-N
MW305.83 g/mol
LogP3.93
Rot. Bonds3

About 2-(chloromethyl)-1-(thian-2-ylmethyl)benzimidazole-4-carbonitrile

2-(chloromethyl)-1-(thian-2-ylmethyl)benzimidazole-4-carbonitrile (PubChem CID 104719842) has the molecular formula C15H16ClN3S and a molecular weight of 305.83 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(thian-2-ylmethyl)benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(chloromethyl)-1-(thian-2-ylmethyl)benzimidazole-4-carbonitrile
PubChem CID104719842
Molecular FormulaC15H16ClN3S
Molecular Weight305.83 g/mol
Exact Mass305.08
IUPAC Name2-(chloromethyl)-1-(thian-2-ylmethyl)benzimidazole-4-carbonitrile
SMILESN#Cc1cccc2c1nc(CCl)n2CC1CCCCS1
InChIInChI=1S/C15H16ClN3S/c16-8-14-18-15-11(9-17)4-3-6-13(15)19(14)10-12-5-1-2-7-20-12/h3-4,6,12H,1-2,5,7-8,10H2
InChIKeyGFPGGTPVYMUCEU-UHFFFAOYSA-N
XLogP3.93
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroethyl)-1-(thiolan-2-ylmethyl)benzimidazole-4-carbonitrile
CID 104719840
2-(chloromethyl)-4-methyl-1-(thian-2-ylmethyl)benzimidazole
CID 114041823
2-(chloromethyl)-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-4-carbonitrile
CID 104719425
2-(chloromethyl)-1-(2-cyclopentyloxyethyl)benzimidazole-4-carbonitrile
CID 104719711
2-(chloromethyl)-1-[(4-chlorophenyl)methyl]benzimidazole-4-carbonitrile
CID 104719153
2-(chloromethyl)-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole-4-carbonitrile
CID 102906962
2-(chloromethyl)-1-(2-methoxyethyl)benzimidazole-4-carbonitrile
CID 104719238
2-(chloromethyl)-1-(2-methylsulfanylethyl)benzimidazole-4-carbonitrile
CID 104719720
2-(chloromethyl)-1-(2,6-dimethylpiperidin-1-yl)benzimidazole-4-carbonitrile
CID 104719893
2-(2-chloroethyl)-1-cyclobutylbenzimidazole-4-carbonitrile
CID 113445072
2-(chloromethyl)-1-(pyridazin-3-ylmethyl)benzimidazole-4-carbonitrile
CID 106897010
2-(chloromethyl)-1-(2-methoxypropyl)benzimidazole-4-carbonitrile
CID 102699503

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(thian-2-ylmethyl)benzimidazole-4-carbonitrile?
The IUPAC name of 2-(chloromethyl)-1-(thian-2-ylmethyl)benzimidazole-4-carbonitrile (CID 104719842) is 2-(chloromethyl)-1-(thian-2-ylmethyl)benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(chloromethyl)-1-(thian-2-ylmethyl)benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(chloromethyl)-1-(thian-2-ylmethyl)benzimidazole-4-carbonitrile is N#Cc1cccc2c1nc(CCl)n2CC1CCCCS1.
What is the InChIKey of 2-(chloromethyl)-1-(thian-2-ylmethyl)benzimidazole-4-carbonitrile?
The InChIKey is GFPGGTPVYMUCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3S/c16-8-14-18-15-11(9-17)4-3-6-13(15)19(14)10-12-5-1-2-7-20-12/h3-4,6,12H,1-2,5,7-8,10H2.
What are the key properties of 2-(chloromethyl)-1-(thian-2-ylmethyl)benzimidazole-4-carbonitrile?
2-(chloromethyl)-1-(thian-2-ylmethyl)benzimidazole-4-carbonitrile has a molecular weight of 305.83 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(thian-2-ylmethyl)benzimidazole-4-carbonitrile is sourced from PubChem (CID 104719842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).