1-(2-methylpropyl)-2-(thiolan-3-yl)benzimidazole-5-carbonitrile

C16H19N3S — CID 65040284

IUPAC1-(2-methylpropyl)-2-(thiolan-3-yl)benzimidazole-5-carbonitrile
SMILESCC(C)Cn1c(C2CCSC2)nc2cc(C#N)ccc21
InChIInChI=1S/C16H19N3S/c1-11(2)9-19-15-4-3-12(8-17)7-14(15)18-16(19)13-5-6-20-10-13/h3-4,7,11,13H,5-6,9-10H2,1-2H3
InChIKeyTZBRSQUGSPWJNX-UHFFFAOYSA-N
MW285.42 g/mol
LogP3.78
Rot. Bonds3

About 1-(2-methylpropyl)-2-(thiolan-3-yl)benzimidazole-5-carbonitrile

1-(2-methylpropyl)-2-(thiolan-3-yl)benzimidazole-5-carbonitrile (PubChem CID 65040284) has the molecular formula C16H19N3S and a molecular weight of 285.42 g/mol. Its IUPAC name is 1-(2-methylpropyl)-2-(thiolan-3-yl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name1-(2-methylpropyl)-2-(thiolan-3-yl)benzimidazole-5-carbonitrile
PubChem CID65040284
Molecular FormulaC16H19N3S
Molecular Weight285.42 g/mol
Exact Mass285.13
IUPAC Name1-(2-methylpropyl)-2-(thiolan-3-yl)benzimidazole-5-carbonitrile
SMILESCC(C)Cn1c(C2CCSC2)nc2cc(C#N)ccc21
InChIInChI=1S/C16H19N3S/c1-11(2)9-19-15-4-3-12(8-17)7-14(15)18-16(19)13-5-6-20-10-13/h3-4,7,11,13H,5-6,9-10H2,1-2H3
InChIKeyTZBRSQUGSPWJNX-UHFFFAOYSA-N
XLogP3.78
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.42
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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2-(4-Dimethylamino-phenyl)-1,3-dimethyl-3H-benzoimidazol-1-ium
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1-[(2-methylphenyl)methyl]-2-(thiophen-2-yl)-1H-1,3-benzodiazole
CID 962311
3-(2-{2-[(4-methylphenyl)sulfonyl]ethyl}-1H-benzimidazol-1-yl)propanenitrile
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4-(1-ethylbenzimidazol-2-yl)-N,N-dimethylaniline
CID 666838
N,N-dimethyl-4-(1-methylbenzimidazol-2-yl)aniline
CID 744236
[4-(1,3-Dimethylbenzimidazol-2-yl)phenyl]dimethylamine
CID 759334
(E)-1-propyl-2-styryl-1H-benzo[d]imidazole
CID 5345855
1-ethyl-2-[(E)-2-phenylethenyl]benzimidazole
CID 5708371
2-(3-Isopropenyl-2-oxo-2,3-dihydro-benzoimidazol-1-ylmethyl)-1-(3-methyl-butyl)-1H-benzoimidazole-5-carbonitrile
CID 22349287
2-(3-isopropyl-2-oxo-2,3-dihydro-benzoimidazol-1-ylmethyl)-1-(3-methyl-butyl)-1H-benzoimidazole-5-carbonitrile
CID 22349324

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-2-(thiolan-3-yl)benzimidazole-5-carbonitrile?
The IUPAC name of 1-(2-methylpropyl)-2-(thiolan-3-yl)benzimidazole-5-carbonitrile (CID 65040284) is 1-(2-methylpropyl)-2-(thiolan-3-yl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 1-(2-methylpropyl)-2-(thiolan-3-yl)benzimidazole-5-carbonitrile?
The canonical SMILES for 1-(2-methylpropyl)-2-(thiolan-3-yl)benzimidazole-5-carbonitrile is CC(C)Cn1c(C2CCSC2)nc2cc(C#N)ccc21.
What is the InChIKey of 1-(2-methylpropyl)-2-(thiolan-3-yl)benzimidazole-5-carbonitrile?
The InChIKey is TZBRSQUGSPWJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3S/c1-11(2)9-19-15-4-3-12(8-17)7-14(15)18-16(19)13-5-6-20-10-13/h3-4,7,11,13H,5-6,9-10H2,1-2H3.
What are the key properties of 1-(2-methylpropyl)-2-(thiolan-3-yl)benzimidazole-5-carbonitrile?
1-(2-methylpropyl)-2-(thiolan-3-yl)benzimidazole-5-carbonitrile has a molecular weight of 285.42 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-2-(thiolan-3-yl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 65040284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).