4-(1-butyl-6-propylsulfanylbenzimidazol-2-yl)benzonitrile

C21H23N3S — CID 134083974

IUPAC4-(1-butyl-6-propylsulfanylbenzimidazol-2-yl)benzonitrile
SMILESCCCCn1c(-c2ccc(C#N)cc2)nc2ccc(SCCC)cc21
InChIInChI=1S/C21H23N3S/c1-3-5-12-24-20-14-18(25-13-4-2)10-11-19(20)23-21(24)17-8-6-16(15-22)7-9-17/h6-11,14H,3-5,12-13H2,1-2H3
InChIKeyYXDHHTGLPBNOMD-UHFFFAOYSA-N
MW349.50 g/mol
LogP5.88
Rot. Bonds7

About 4-(1-butyl-6-propylsulfanylbenzimidazol-2-yl)benzonitrile

4-(1-butyl-6-propylsulfanylbenzimidazol-2-yl)benzonitrile (PubChem CID 134083974) has the molecular formula C21H23N3S and a molecular weight of 349.50 g/mol. Its IUPAC name is 4-(1-butyl-6-propylsulfanylbenzimidazol-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(1-butyl-6-propylsulfanylbenzimidazol-2-yl)benzonitrile
PubChem CID134083974
Molecular FormulaC21H23N3S
Molecular Weight349.50 g/mol
Exact Mass349.16
IUPAC Name4-(1-butyl-6-propylsulfanylbenzimidazol-2-yl)benzonitrile
SMILESCCCCn1c(-c2ccc(C#N)cc2)nc2ccc(SCCC)cc21
InChIInChI=1S/C21H23N3S/c1-3-5-12-24-20-14-18(25-13-4-2)10-11-19(20)23-21(24)17-8-6-16(15-22)7-9-17/h6-11,14H,3-5,12-13H2,1-2H3
InChIKeyYXDHHTGLPBNOMD-UHFFFAOYSA-N
XLogP5.88
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.50
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-butyl-2-(4-fluorophenyl)benzimidazole-5-carbonitrile
CID 44543222
1-hexyl-2-(4-phenylphenyl)-6-propylsulfanylbenzimidazole
CID 134084042
1-hexyl-2-(2-methylphenyl)-6-propylsulfanylbenzimidazole
CID 134084052
2-(2,4-dichlorophenyl)-1-hexyl-6-propylsulfanylbenzimidazole
CID 134084050
4-(6-butylsulfanylnaphthalen-2-yl)benzonitrile
CID 15474608
N-[4-(1-butyl-5-cyanobenzimidazol-2-yl)phenyl]acetamide
CID 4915475
2-(4-methylphenyl)-1-propylbenzimidazole-5-carbonitrile
CID 65040444
4-[4-[3-[1-butyl-6-(2-piperazin-1-ylethoxy)benzimidazol-2-yl]phenoxy]phenyl]benzonitrile
CID 66977278
3-butyl-2-(1-chloroethyl)benzimidazole-5-carbonitrile
CID 113444555
2-(2-phenylethyl)-1-(3-phenylpropyl)-6-propylsulfanylbenzimidazole
CID 134084001
1-(cyclopropylmethyl)-2-methyl-6-propylsulfanylbenzimidazole
CID 134083751
1-(1,3-benzodioxol-5-yl)-N-[(1-butyl-6-propylsulfanylbenzimidazol-2-yl)methyl]methanamine
CID 134084404

Frequently Asked Questions

What is the IUPAC name of 4-(1-butyl-6-propylsulfanylbenzimidazol-2-yl)benzonitrile?
The IUPAC name of 4-(1-butyl-6-propylsulfanylbenzimidazol-2-yl)benzonitrile (CID 134083974) is 4-(1-butyl-6-propylsulfanylbenzimidazol-2-yl)benzonitrile.
What is the SMILES notation for 4-(1-butyl-6-propylsulfanylbenzimidazol-2-yl)benzonitrile?
The canonical SMILES for 4-(1-butyl-6-propylsulfanylbenzimidazol-2-yl)benzonitrile is CCCCn1c(-c2ccc(C#N)cc2)nc2ccc(SCCC)cc21.
What is the InChIKey of 4-(1-butyl-6-propylsulfanylbenzimidazol-2-yl)benzonitrile?
The InChIKey is YXDHHTGLPBNOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3S/c1-3-5-12-24-20-14-18(25-13-4-2)10-11-19(20)23-21(24)17-8-6-16(15-22)7-9-17/h6-11,14H,3-5,12-13H2,1-2H3.
What are the key properties of 4-(1-butyl-6-propylsulfanylbenzimidazol-2-yl)benzonitrile?
4-(1-butyl-6-propylsulfanylbenzimidazol-2-yl)benzonitrile has a molecular weight of 349.50 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-butyl-6-propylsulfanylbenzimidazol-2-yl)benzonitrile is sourced from PubChem (CID 134083974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).