4-(1H-benzimidazol-2-ylsulfanyl)-2-(cyclopropylamino)-2-methylpentanenitrile

C16H20N4S — CID 64712113

IUPAC4-(1H-benzimidazol-2-ylsulfanyl)-2-(cyclopropylamino)-2-methylpentanenitrile
SMILESCC(CC(C)(C#N)NC1CC1)Sc1nc2ccccc2[nH]1
InChIInChI=1S/C16H20N4S/c1-11(9-16(2,10-17)20-12-7-8-12)21-15-18-13-5-3-4-6-14(13)19-15/h3-6,11-12,20H,7-9H2,1-2H3,(H,18,19)
InChIKeyXKJWCUMBYWZFPL-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.47
Rot. Bonds6

About 4-(1H-benzimidazol-2-ylsulfanyl)-2-(cyclopropylamino)-2-methylpentanenitrile

4-(1H-benzimidazol-2-ylsulfanyl)-2-(cyclopropylamino)-2-methylpentanenitrile (PubChem CID 64712113) has the molecular formula C16H20N4S and a molecular weight of 300.43 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylsulfanyl)-2-(cyclopropylamino)-2-methylpentanenitrile.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylsulfanyl)-2-(cyclopropylamino)-2-methylpentanenitrile
PubChem CID64712113
Molecular FormulaC16H20N4S
Molecular Weight300.43 g/mol
Exact Mass300.14
IUPAC Name4-(1H-benzimidazol-2-ylsulfanyl)-2-(cyclopropylamino)-2-methylpentanenitrile
SMILESCC(CC(C)(C#N)NC1CC1)Sc1nc2ccccc2[nH]1
InChIInChI=1S/C16H20N4S/c1-11(9-16(2,10-17)20-12-7-8-12)21-15-18-13-5-3-4-6-14(13)19-15/h3-6,11-12,20H,7-9H2,1-2H3,(H,18,19)
InChIKeyXKJWCUMBYWZFPL-UHFFFAOYSA-N
XLogP3.47
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1H-benzimidazol-2-ylsulfanyl)-2-methyl-2-(propylamino)pentanenitrile
CID 64711531
2-(1H-benzimidazol-2-ylsulfanyl)propanedinitrile
CID 2814568
4-(1H-benzimidazol-2-ylsulfanyl)-N-ethylpentan-2-amine
CID 64703066
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-cyclopentylpropanamide
CID 2627561
3-(1H-benzimidazol-2-ylsulfanyl)-2-methylpropanenitrile
CID 43242882
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 2650911
2-(1H-benzimidazol-2-ylsulfanyl)-3-(2-methylphenyl)propanenitrile
CID 139229328
3-(1H-benzimidazol-2-ylsulfanyl)butanimidamide
CID 60913000
4-(1H-benzimidazol-2-ylsulfanyl)-2,2-dimethylpentanedioic acid
CID 18967189
2-(2-methylbutan-2-yldisulfanyl)-1H-benzimidazole
CID 121015750
2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 591299
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(tert-butylcarbamoyl)propanamide
CID 40665072

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylsulfanyl)-2-(cyclopropylamino)-2-methylpentanenitrile?
The IUPAC name of 4-(1H-benzimidazol-2-ylsulfanyl)-2-(cyclopropylamino)-2-methylpentanenitrile (CID 64712113) is 4-(1H-benzimidazol-2-ylsulfanyl)-2-(cyclopropylamino)-2-methylpentanenitrile.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylsulfanyl)-2-(cyclopropylamino)-2-methylpentanenitrile?
The canonical SMILES for 4-(1H-benzimidazol-2-ylsulfanyl)-2-(cyclopropylamino)-2-methylpentanenitrile is CC(CC(C)(C#N)NC1CC1)Sc1nc2ccccc2[nH]1.
What is the InChIKey of 4-(1H-benzimidazol-2-ylsulfanyl)-2-(cyclopropylamino)-2-methylpentanenitrile?
The InChIKey is XKJWCUMBYWZFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4S/c1-11(9-16(2,10-17)20-12-7-8-12)21-15-18-13-5-3-4-6-14(13)19-15/h3-6,11-12,20H,7-9H2,1-2H3,(H,18,19).
What are the key properties of 4-(1H-benzimidazol-2-ylsulfanyl)-2-(cyclopropylamino)-2-methylpentanenitrile?
4-(1H-benzimidazol-2-ylsulfanyl)-2-(cyclopropylamino)-2-methylpentanenitrile has a molecular weight of 300.43 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-ylsulfanyl)-2-(cyclopropylamino)-2-methylpentanenitrile is sourced from PubChem (CID 64712113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).