4-(1H-benzimidazol-2-ylsulfanyl)-2-(ethylamino)butanenitrile

C13H16N4S — CID 63053189

IUPAC4-(1H-benzimidazol-2-ylsulfanyl)-2-(ethylamino)butanenitrile
SMILESCCNC(C#N)CCSc1nc2ccccc2[nH]1
InChIInChI=1S/C13H16N4S/c1-2-15-10(9-14)7-8-18-13-16-11-5-3-4-6-12(11)17-13/h3-6,10,15H,2,7-8H2,1H3,(H,16,17)
InChIKeyFQDKYONOQHVIJS-UHFFFAOYSA-N
MW260.37 g/mol
LogP2.55
Rot. Bonds6

About 4-(1H-benzimidazol-2-ylsulfanyl)-2-(ethylamino)butanenitrile

4-(1H-benzimidazol-2-ylsulfanyl)-2-(ethylamino)butanenitrile (PubChem CID 63053189) has the molecular formula C13H16N4S and a molecular weight of 260.37 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylsulfanyl)-2-(ethylamino)butanenitrile.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylsulfanyl)-2-(ethylamino)butanenitrile
PubChem CID63053189
Molecular FormulaC13H16N4S
Molecular Weight260.37 g/mol
Exact Mass260.11
IUPAC Name4-(1H-benzimidazol-2-ylsulfanyl)-2-(ethylamino)butanenitrile
SMILESCCNC(C#N)CCSc1nc2ccccc2[nH]1
InChIInChI=1S/C13H16N4S/c1-2-15-10(9-14)7-8-18-13-16-11-5-3-4-6-12(11)17-13/h3-6,10,15H,2,7-8H2,1H3,(H,16,17)
InChIKeyFQDKYONOQHVIJS-UHFFFAOYSA-N
XLogP2.55
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1H-benzimidazol-2-ylsulfanyl)-N-ethylbutan-2-amine
CID 64621689
2-(ethylamino)-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]butanenitrile
CID 63054769
4-(1H-benzimidazol-2-ylsulfanyl)-2-(propylamino)butan-1-ol
CID 64807835
2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]propanenitrile
CID 114266467
3-(1H-benzimidazol-2-ylsulfanyl)-2-methylpropanenitrile
CID 43242882
methyl 4-(1H-benzimidazol-2-ylsulfanyl)-2-(propylamino)butanoate
CID 63033775
2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
CID 13134043
N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]heptan-2-amine
CID 62585057
2-pentylsulfanyl-1H-benzimidazole;hydrobromide
CID 171154912
2-octadecylsulfanyl-1H-benzimidazole;hydrobromide
CID 54609164
5-(1H-benzimidazol-2-ylsulfanyl)pentan-2-amine
CID 64621123
1-(1H-benzimidazol-2-ylsulfanyl)-N-methylbutan-2-amine
CID 64621295

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylsulfanyl)-2-(ethylamino)butanenitrile?
The IUPAC name of 4-(1H-benzimidazol-2-ylsulfanyl)-2-(ethylamino)butanenitrile (CID 63053189) is 4-(1H-benzimidazol-2-ylsulfanyl)-2-(ethylamino)butanenitrile.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylsulfanyl)-2-(ethylamino)butanenitrile?
The canonical SMILES for 4-(1H-benzimidazol-2-ylsulfanyl)-2-(ethylamino)butanenitrile is CCNC(C#N)CCSc1nc2ccccc2[nH]1.
What is the InChIKey of 4-(1H-benzimidazol-2-ylsulfanyl)-2-(ethylamino)butanenitrile?
The InChIKey is FQDKYONOQHVIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4S/c1-2-15-10(9-14)7-8-18-13-16-11-5-3-4-6-12(11)17-13/h3-6,10,15H,2,7-8H2,1H3,(H,16,17).
What are the key properties of 4-(1H-benzimidazol-2-ylsulfanyl)-2-(ethylamino)butanenitrile?
4-(1H-benzimidazol-2-ylsulfanyl)-2-(ethylamino)butanenitrile has a molecular weight of 260.37 g/mol, XLogP of 2.55, 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-(ethylamino)butanenitrile is sourced from PubChem (CID 63053189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).