2-(2-chloroethyl)-1-(thiolan-2-ylmethyl)benzimidazole-4-carbonitrile

C15H16ClN3S — CID 104719840

IUPAC2-(2-chloroethyl)-1-(thiolan-2-ylmethyl)benzimidazole-4-carbonitrile
SMILESN#Cc1cccc2c1nc(CCCl)n2CC1CCCS1
InChIInChI=1S/C15H16ClN3S/c16-7-6-14-18-15-11(9-17)3-1-5-13(15)19(14)10-12-4-2-8-20-12/h1,3,5,12H,2,4,6-8,10H2
InChIKeyNNGMEWKECXAYKT-UHFFFAOYSA-N
MW305.83 g/mol
LogP3.58
Rot. Bonds4

About 2-(2-chloroethyl)-1-(thiolan-2-ylmethyl)benzimidazole-4-carbonitrile

2-(2-chloroethyl)-1-(thiolan-2-ylmethyl)benzimidazole-4-carbonitrile (PubChem CID 104719840) has the molecular formula C15H16ClN3S and a molecular weight of 305.83 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1-(thiolan-2-ylmethyl)benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(2-chloroethyl)-1-(thiolan-2-ylmethyl)benzimidazole-4-carbonitrile
PubChem CID104719840
Molecular FormulaC15H16ClN3S
Molecular Weight305.83 g/mol
Exact Mass305.08
IUPAC Name2-(2-chloroethyl)-1-(thiolan-2-ylmethyl)benzimidazole-4-carbonitrile
SMILESN#Cc1cccc2c1nc(CCCl)n2CC1CCCS1
InChIInChI=1S/C15H16ClN3S/c16-7-6-14-18-15-11(9-17)3-1-5-13(15)19(14)10-12-4-2-8-20-12/h1,3,5,12H,2,4,6-8,10H2
InChIKeyNNGMEWKECXAYKT-UHFFFAOYSA-N
XLogP3.58
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 53.58
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-(chloromethyl)-1-(thian-2-ylmethyl)benzimidazole-4-carbonitrile
CID 104719842
2-(2-chloroethyl)-1-(2-cyclopropylethyl)benzimidazole-4-carbonitrile
CID 104719797
2-(2-chloroethyl)-1-[2-(oxolan-2-yl)ethyl]benzimidazole-4-carbonitrile
CID 104719543
2-(2-chloroethyl)-3-(thiolan-2-ylmethyl)benzimidazole-5-carbonitrile
CID 104715900
2-(2-chloroethyl)-1-cyclobutylbenzimidazole-4-carbonitrile
CID 113445072
2-(2-chloroethyl)-1-(3-methoxypropyl)benzimidazole-4-carbonitrile
CID 104719349
2-(chloromethyl)-4-methyl-1-(thian-2-ylmethyl)benzimidazole
CID 114041823
2-(2-chloroethyl)-1-(thiolan-2-ylmethyl)imidazo[4,5-c]pyridine
CID 80585713
2-(2-chloroethyl)-1-(2-propan-2-yloxyethyl)benzimidazole-4-carbonitrile
CID 104763364
2-(chloromethyl)-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-4-carbonitrile
CID 104719425
2-[2-(2-chloroethyl)-4-cyanobenzimidazol-1-yl]-N-ethylacetamide
CID 104719404
2-(2-chloroethyl)-1-(1-cyclopropylbutan-2-yl)benzimidazole-4-carbonitrile
CID 104719729

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1-(thiolan-2-ylmethyl)benzimidazole-4-carbonitrile?
The IUPAC name of 2-(2-chloroethyl)-1-(thiolan-2-ylmethyl)benzimidazole-4-carbonitrile (CID 104719840) is 2-(2-chloroethyl)-1-(thiolan-2-ylmethyl)benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(2-chloroethyl)-1-(thiolan-2-ylmethyl)benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(2-chloroethyl)-1-(thiolan-2-ylmethyl)benzimidazole-4-carbonitrile is N#Cc1cccc2c1nc(CCCl)n2CC1CCCS1.
What is the InChIKey of 2-(2-chloroethyl)-1-(thiolan-2-ylmethyl)benzimidazole-4-carbonitrile?
The InChIKey is NNGMEWKECXAYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3S/c16-7-6-14-18-15-11(9-17)3-1-5-13(15)19(14)10-12-4-2-8-20-12/h1,3,5,12H,2,4,6-8,10H2.
What are the key properties of 2-(2-chloroethyl)-1-(thiolan-2-ylmethyl)benzimidazole-4-carbonitrile?
2-(2-chloroethyl)-1-(thiolan-2-ylmethyl)benzimidazole-4-carbonitrile has a molecular weight of 305.83 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-1-(thiolan-2-ylmethyl)benzimidazole-4-carbonitrile is sourced from PubChem (CID 104719840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).