2-(1-chloroethyl)-1-(1-methylsulfanylpropan-2-yl)benzimidazole-4-carbonitrile

C14H16ClN3S — CID 113472924

IUPAC2-(1-chloroethyl)-1-(1-methylsulfanylpropan-2-yl)benzimidazole-4-carbonitrile
SMILESCSCC(C)n1c(C(C)Cl)nc2c(C#N)cccc21
InChIInChI=1S/C14H16ClN3S/c1-9(8-19-3)18-12-6-4-5-11(7-16)13(12)17-14(18)10(2)15/h4-6,9-10H,8H2,1-3H3
InChIKeyMVGRIXGPMPLCOH-UHFFFAOYSA-N
MW293.82 g/mol
LogP4.13
Rot. Bonds4

About 2-(1-chloroethyl)-1-(1-methylsulfanylpropan-2-yl)benzimidazole-4-carbonitrile

2-(1-chloroethyl)-1-(1-methylsulfanylpropan-2-yl)benzimidazole-4-carbonitrile (PubChem CID 113472924) has the molecular formula C14H16ClN3S and a molecular weight of 293.82 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-(1-methylsulfanylpropan-2-yl)benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-(1-methylsulfanylpropan-2-yl)benzimidazole-4-carbonitrile
PubChem CID113472924
Molecular FormulaC14H16ClN3S
Molecular Weight293.82 g/mol
Exact Mass293.08
IUPAC Name2-(1-chloroethyl)-1-(1-methylsulfanylpropan-2-yl)benzimidazole-4-carbonitrile
SMILESCSCC(C)n1c(C(C)Cl)nc2c(C#N)cccc21
InChIInChI=1S/C14H16ClN3S/c1-9(8-19-3)18-12-6-4-5-11(7-16)13(12)17-14(18)10(2)15/h4-6,9-10H,8H2,1-3H3
InChIKeyMVGRIXGPMPLCOH-UHFFFAOYSA-N
XLogP4.13
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.82
LogP ≤ 54.13
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)-1-propan-2-ylbenzimidazole-4-carbonitrile
CID 104719167
2-(1-chloroethyl)-1-(1-methoxybutan-2-yl)benzimidazole-4-carbonitrile
CID 104719749
2-(1-chloroethyl)-1-[1-(furan-2-yl)ethyl]benzimidazole-4-carbonitrile
CID 104719392
2-(1-chloroethyl)-1-(2-methylcyclopropyl)benzimidazole-4-carbonitrile
CID 104719632
2-(1-chloroethyl)-1-(2-fluorophenyl)benzimidazole-4-carbonitrile
CID 104719293
2-(1-chloroethyl)-1-[(4-methylthiophen-3-yl)methyl]benzimidazole-4-carbonitrile
CID 104719835
2-(chloromethyl)-1-propan-2-ylbenzimidazole-4-carbonitrile
CID 104719165
2-[2-(1-chloroethyl)-4-cyanobenzimidazol-1-yl]-2-methylpropanamide
CID 104719592
2-(1-chloroethyl)-1-(3-fluorophenyl)benzimidazole-4-carbonitrile
CID 104719265
3-[2-(1-chloroethyl)-4-cyanobenzimidazol-1-yl]-2,2-dimethylpropanamide
CID 106278756
1-butan-2-yl-2-(2-chloroethyl)benzimidazole-4-carbonitrile
CID 104719194
1-methyl-2-pentan-3-ylbenzimidazole-4-carbonitrile
CID 104720828

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-1-(1-methylsulfanylpropan-2-yl)benzimidazole-4-carbonitrile?
The IUPAC name of 2-(1-chloroethyl)-1-(1-methylsulfanylpropan-2-yl)benzimidazole-4-carbonitrile (CID 113472924) is 2-(1-chloroethyl)-1-(1-methylsulfanylpropan-2-yl)benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(1-chloroethyl)-1-(1-methylsulfanylpropan-2-yl)benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(1-chloroethyl)-1-(1-methylsulfanylpropan-2-yl)benzimidazole-4-carbonitrile is CSCC(C)n1c(C(C)Cl)nc2c(C#N)cccc21.
What is the InChIKey of 2-(1-chloroethyl)-1-(1-methylsulfanylpropan-2-yl)benzimidazole-4-carbonitrile?
The InChIKey is MVGRIXGPMPLCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3S/c1-9(8-19-3)18-12-6-4-5-11(7-16)13(12)17-14(18)10(2)15/h4-6,9-10H,8H2,1-3H3.
What are the key properties of 2-(1-chloroethyl)-1-(1-methylsulfanylpropan-2-yl)benzimidazole-4-carbonitrile?
2-(1-chloroethyl)-1-(1-methylsulfanylpropan-2-yl)benzimidazole-4-carbonitrile has a molecular weight of 293.82 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-1-(1-methylsulfanylpropan-2-yl)benzimidazole-4-carbonitrile is sourced from PubChem (CID 113472924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).