4-(1H-benzimidazol-2-ylsulfanyl)-2-methyl-2-(propylamino)pentanenitrile

C16H22N4S — CID 64711531

IUPAC4-(1H-benzimidazol-2-ylsulfanyl)-2-methyl-2-(propylamino)pentanenitrile
SMILESCCCNC(C)(C#N)CC(C)Sc1nc2ccccc2[nH]1
InChIInChI=1S/C16H22N4S/c1-4-9-18-16(3,11-17)10-12(2)21-15-19-13-7-5-6-8-14(13)20-15/h5-8,12,18H,4,9-10H2,1-3H3,(H,19,20)
InChIKeyQLUXCVDELQYBAN-UHFFFAOYSA-N
MW302.45 g/mol
LogP3.72
Rot. Bonds7

About 4-(1H-benzimidazol-2-ylsulfanyl)-2-methyl-2-(propylamino)pentanenitrile

4-(1H-benzimidazol-2-ylsulfanyl)-2-methyl-2-(propylamino)pentanenitrile (PubChem CID 64711531) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylsulfanyl)-2-methyl-2-(propylamino)pentanenitrile.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylsulfanyl)-2-methyl-2-(propylamino)pentanenitrile
PubChem CID64711531
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name4-(1H-benzimidazol-2-ylsulfanyl)-2-methyl-2-(propylamino)pentanenitrile
SMILESCCCNC(C)(C#N)CC(C)Sc1nc2ccccc2[nH]1
InChIInChI=1S/C16H22N4S/c1-4-9-18-16(3,11-17)10-12(2)21-15-19-13-7-5-6-8-14(13)20-15/h5-8,12,18H,4,9-10H2,1-3H3,(H,19,20)
InChIKeyQLUXCVDELQYBAN-UHFFFAOYSA-N
XLogP3.72
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1H-benzimidazol-2-ylsulfanyl)-2-(cyclopropylamino)-2-methylpentanenitrile
CID 64712113
4-(1H-benzimidazol-2-ylsulfanyl)-N-ethylpentan-2-amine
CID 64703066
2-(1H-benzimidazol-2-ylsulfanyl)propanedinitrile
CID 2814568
3-(1H-benzimidazol-2-ylsulfanyl)-2-methylpropanenitrile
CID 43242882
ethane;N-propyl-1H-benzimidazol-2-amine
CID 145154327
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
5-[1-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-ethyl-1,2,4-oxadiazole
CID 47148255
3-(1H-benzimidazol-2-ylsulfanyl)butanimidamide
CID 60913000
1-(1H-benzimidazol-2-ylsulfanyl)-3-(propylamino)propan-2-ol
CID 43166361
4-(1H-benzimidazol-2-ylsulfanyl)-2,2-dimethylpentanedioic acid
CID 18967189
2-[(2S)-2-methylbutyl]sulfanyl-1H-benzimidazole
CID 42135960

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylsulfanyl)-2-methyl-2-(propylamino)pentanenitrile?
The IUPAC name of 4-(1H-benzimidazol-2-ylsulfanyl)-2-methyl-2-(propylamino)pentanenitrile (CID 64711531) is 4-(1H-benzimidazol-2-ylsulfanyl)-2-methyl-2-(propylamino)pentanenitrile.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylsulfanyl)-2-methyl-2-(propylamino)pentanenitrile?
The canonical SMILES for 4-(1H-benzimidazol-2-ylsulfanyl)-2-methyl-2-(propylamino)pentanenitrile is CCCNC(C)(C#N)CC(C)Sc1nc2ccccc2[nH]1.
What is the InChIKey of 4-(1H-benzimidazol-2-ylsulfanyl)-2-methyl-2-(propylamino)pentanenitrile?
The InChIKey is QLUXCVDELQYBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-4-9-18-16(3,11-17)10-12(2)21-15-19-13-7-5-6-8-14(13)20-15/h5-8,12,18H,4,9-10H2,1-3H3,(H,19,20).
What are the key properties of 4-(1H-benzimidazol-2-ylsulfanyl)-2-methyl-2-(propylamino)pentanenitrile?
4-(1H-benzimidazol-2-ylsulfanyl)-2-methyl-2-(propylamino)pentanenitrile has a molecular weight of 302.45 g/mol, XLogP of 3.72, 7 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-methyl-2-(propylamino)pentanenitrile is sourced from PubChem (CID 64711531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).