2-(1-chloroethyl)-3-(thian-2-ylmethyl)benzimidazole-5-carbonitrile

C16H18ClN3S — CID 104715901

IUPAC2-(1-chloroethyl)-3-(thian-2-ylmethyl)benzimidazole-5-carbonitrile
SMILESCC(Cl)c1nc2ccc(C#N)cc2n1CC1CCCCS1
InChIInChI=1S/C16H18ClN3S/c1-11(17)16-19-14-6-5-12(9-18)8-15(14)20(16)10-13-4-2-3-7-21-13/h5-6,8,11,13H,2-4,7,10H2,1H3
InChIKeyPBQHSWRIRQFVLI-UHFFFAOYSA-N
MW319.86 g/mol
LogP4.49
Rot. Bonds3

About 2-(1-chloroethyl)-3-(thian-2-ylmethyl)benzimidazole-5-carbonitrile

2-(1-chloroethyl)-3-(thian-2-ylmethyl)benzimidazole-5-carbonitrile (PubChem CID 104715901) has the molecular formula C16H18ClN3S and a molecular weight of 319.86 g/mol. Its IUPAC name is 2-(1-chloroethyl)-3-(thian-2-ylmethyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(1-chloroethyl)-3-(thian-2-ylmethyl)benzimidazole-5-carbonitrile
PubChem CID104715901
Molecular FormulaC16H18ClN3S
Molecular Weight319.86 g/mol
Exact Mass319.09
IUPAC Name2-(1-chloroethyl)-3-(thian-2-ylmethyl)benzimidazole-5-carbonitrile
SMILESCC(Cl)c1nc2ccc(C#N)cc2n1CC1CCCCS1
InChIInChI=1S/C16H18ClN3S/c1-11(17)16-19-14-6-5-12(9-18)8-15(14)20(16)10-13-4-2-3-7-21-13/h5-6,8,11,13H,2-4,7,10H2,1H3
InChIKeyPBQHSWRIRQFVLI-UHFFFAOYSA-N
XLogP4.49
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.86
LogP ≤ 54.49
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-(1-chloroethyl)-6-methoxy-1-(thian-2-ylmethyl)benzimidazole
CID 80609587
6-bromo-2-(1-chloroethyl)-1-(thiolan-2-ylmethyl)benzimidazole
CID 80585799
2-(1-chloroethyl)-6-fluoro-1-(thiolan-2-ylmethyl)benzimidazole
CID 80585779
2-(1-chloroethyl)-3-[(2-methylcyclopentyl)methyl]benzimidazole-5-carbonitrile
CID 107419733
2-(1-chloroethyl)-3-(oxan-3-ylmethyl)benzimidazole-5-carbonitrile
CID 104715623
2-amino-3-(thiolan-2-ylmethyl)benzimidazole-5-carbonitrile
CID 113444546
2-(2-chloroethyl)-3-(thiolan-2-ylmethyl)benzimidazole-5-carbonitrile
CID 104715900
2-(1-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile
CID 104715265
2-(1-chloroethyl)-3-(2-methoxypropyl)benzimidazole-5-carbonitrile
CID 102699466
3-butyl-2-(1-chloroethyl)benzimidazole-5-carbonitrile
CID 113444555
2-(1-chloroethyl)-3-(5-methylhexyl)benzimidazole-5-carbonitrile
CID 104715923
2-(1-chloroethyl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]benzimidazole-5-carbonitrile
CID 104715583

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-3-(thian-2-ylmethyl)benzimidazole-5-carbonitrile?
The IUPAC name of 2-(1-chloroethyl)-3-(thian-2-ylmethyl)benzimidazole-5-carbonitrile (CID 104715901) is 2-(1-chloroethyl)-3-(thian-2-ylmethyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(1-chloroethyl)-3-(thian-2-ylmethyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 2-(1-chloroethyl)-3-(thian-2-ylmethyl)benzimidazole-5-carbonitrile is CC(Cl)c1nc2ccc(C#N)cc2n1CC1CCCCS1.
What is the InChIKey of 2-(1-chloroethyl)-3-(thian-2-ylmethyl)benzimidazole-5-carbonitrile?
The InChIKey is PBQHSWRIRQFVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3S/c1-11(17)16-19-14-6-5-12(9-18)8-15(14)20(16)10-13-4-2-3-7-21-13/h5-6,8,11,13H,2-4,7,10H2,1H3.
What are the key properties of 2-(1-chloroethyl)-3-(thian-2-ylmethyl)benzimidazole-5-carbonitrile?
2-(1-chloroethyl)-3-(thian-2-ylmethyl)benzimidazole-5-carbonitrile has a molecular weight of 319.86 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-3-(thian-2-ylmethyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 104715901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).