2-(1-chloroethyl)-1-[(4-methylthiophen-3-yl)methyl]benzimidazole-4-carbonitrile

C16H14ClN3S — CID 104719835

IUPAC2-(1-chloroethyl)-1-[(4-methylthiophen-3-yl)methyl]benzimidazole-4-carbonitrile
SMILESCc1cscc1Cn1c(C(C)Cl)nc2c(C#N)cccc21
InChIInChI=1S/C16H14ClN3S/c1-10-8-21-9-13(10)7-20-14-5-3-4-12(6-18)15(14)19-16(20)11(2)17/h3-5,8-9,11H,7H2,1-2H3
InChIKeyIJSZDINZGLCIML-UHFFFAOYSA-N
MW315.83 g/mol
LogP4.63
Rot. Bonds3

About 2-(1-chloroethyl)-1-[(4-methylthiophen-3-yl)methyl]benzimidazole-4-carbonitrile

2-(1-chloroethyl)-1-[(4-methylthiophen-3-yl)methyl]benzimidazole-4-carbonitrile (PubChem CID 104719835) has the molecular formula C16H14ClN3S and a molecular weight of 315.83 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-[(4-methylthiophen-3-yl)methyl]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-[(4-methylthiophen-3-yl)methyl]benzimidazole-4-carbonitrile
PubChem CID104719835
Molecular FormulaC16H14ClN3S
Molecular Weight315.83 g/mol
Exact Mass315.06
IUPAC Name2-(1-chloroethyl)-1-[(4-methylthiophen-3-yl)methyl]benzimidazole-4-carbonitrile
SMILESCc1cscc1Cn1c(C(C)Cl)nc2c(C#N)cccc21
InChIInChI=1S/C16H14ClN3S/c1-10-8-21-9-13(10)7-20-14-5-3-4-12(6-18)15(14)19-16(20)11(2)17/h3-5,8-9,11H,7H2,1-2H3
InChIKeyIJSZDINZGLCIML-UHFFFAOYSA-N
XLogP4.63
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 54.63
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)-3-[(4-methylthiophen-3-yl)methyl]benzimidazole-5-carbonitrile
CID 104715892
2-(1-chloroethyl)-1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzimidazole-4-carbonitrile
CID 106382655
2-(1-chloroethyl)-1-propan-2-ylbenzimidazole-4-carbonitrile
CID 104719167
2-(1-chloroethyl)-1-(1-methylsulfanylpropan-2-yl)benzimidazole-4-carbonitrile
CID 113472924
3-[2-(1-chloroethyl)-4-cyanobenzimidazol-1-yl]-2,2-dimethylpropanamide
CID 106278756
4-[[2-(1-chloroethyl)-4-methylbenzimidazol-1-yl]methyl]-1,3-thiazole
CID 114041799
2-(1-chloroethyl)-1-(oxan-3-ylmethyl)benzimidazole-4-carbonitrile
CID 104719566
2-(1-chloroethyl)-1-(2-methylcyclopropyl)benzimidazole-4-carbonitrile
CID 104719632
2-(1-chloroethyl)-1-(2-fluorophenyl)benzimidazole-4-carbonitrile
CID 104719293
2-(chloromethyl)-1-(2-methoxypropyl)benzimidazole-4-carbonitrile
CID 102699503
2-(1-chloroethyl)-1-(1-methoxybutan-2-yl)benzimidazole-4-carbonitrile
CID 104719749
2-(chloromethyl)-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole-4-carbonitrile
CID 102906962

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-1-[(4-methylthiophen-3-yl)methyl]benzimidazole-4-carbonitrile?
The IUPAC name of 2-(1-chloroethyl)-1-[(4-methylthiophen-3-yl)methyl]benzimidazole-4-carbonitrile (CID 104719835) is 2-(1-chloroethyl)-1-[(4-methylthiophen-3-yl)methyl]benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(1-chloroethyl)-1-[(4-methylthiophen-3-yl)methyl]benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(1-chloroethyl)-1-[(4-methylthiophen-3-yl)methyl]benzimidazole-4-carbonitrile is Cc1cscc1Cn1c(C(C)Cl)nc2c(C#N)cccc21.
What is the InChIKey of 2-(1-chloroethyl)-1-[(4-methylthiophen-3-yl)methyl]benzimidazole-4-carbonitrile?
The InChIKey is IJSZDINZGLCIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3S/c1-10-8-21-9-13(10)7-20-14-5-3-4-12(6-18)15(14)19-16(20)11(2)17/h3-5,8-9,11H,7H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-1-[(4-methylthiophen-3-yl)methyl]benzimidazole-4-carbonitrile?
2-(1-chloroethyl)-1-[(4-methylthiophen-3-yl)methyl]benzimidazole-4-carbonitrile has a molecular weight of 315.83 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-1-[(4-methylthiophen-3-yl)methyl]benzimidazole-4-carbonitrile is sourced from PubChem (CID 104719835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).