2-(3-butylsulfanylphenyl)-1H-benzimidazole

C17H18N2S — CID 168553699

IUPAC2-(3-butylsulfanylphenyl)-1H-benzimidazole
SMILESCCCCSc1cccc(-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C17H18N2S/c1-2-3-11-20-14-8-6-7-13(12-14)17-18-15-9-4-5-10-16(15)19-17/h4-10,12H,2-3,11H2,1H3,(H,18,19)
InChIKeyYLBZVKCULXMVCL-UHFFFAOYSA-N
MW282.41 g/mol
LogP5.12
Rot. Bonds5

About 2-(3-butylsulfanylphenyl)-1H-benzimidazole

2-(3-butylsulfanylphenyl)-1H-benzimidazole (PubChem CID 168553699) has the molecular formula C17H18N2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 2-(3-butylsulfanylphenyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-(3-butylsulfanylphenyl)-1H-benzimidazole
PubChem CID168553699
Molecular FormulaC17H18N2S
Molecular Weight282.41 g/mol
Exact Mass282.12
IUPAC Name2-(3-butylsulfanylphenyl)-1H-benzimidazole
SMILESCCCCSc1cccc(-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C17H18N2S/c1-2-3-11-20-14-8-6-7-13(12-14)17-18-15-9-4-5-10-16(15)19-17/h4-10,12H,2-3,11H2,1H3,(H,18,19)
InChIKeyYLBZVKCULXMVCL-UHFFFAOYSA-N
XLogP5.12
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.41
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(3-butylsulfanylphenyl)-1H-benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-methylsulfanylphenyl)-1H-benzimidazole
CID 168553583
2-(4-hexoxy-3-methoxyphenyl)-1H-benzimidazole
CID 19224099
2-(3-chloro-4-pentoxyphenyl)-1H-benzimidazole
CID 168553650
2-(3-ethoxyphenyl)-1H-benzimidazole
CID 19224120
6-(1H-benzimidazol-2-yl)-2-octyl-1H-benzimidazole
CID 54132901
2-(3-bromophenyl)-1H-benzimidazole;ethane
CID 143816010
[4-(1H-benzimidazol-2-yl)phenyl]-tributylstannane
CID 139823353
3-butylsulfanyl-1H-quinoxaline-2-thione
CID 13142853
2-(4-methoxy-3-propoxyphenyl)-1H-benzimidazole
CID 110539403
2-pentylsulfanyl-1H-benzimidazole;hydrobromide
CID 171154912
2-octadecylsulfanyl-1H-benzimidazole;hydrobromide
CID 54609164
2-phenyl-1H-benzimidazole;zinc
CID 174639851

Frequently Asked Questions

What is the IUPAC name of 2-(3-butylsulfanylphenyl)-1H-benzimidazole?
The IUPAC name of 2-(3-butylsulfanylphenyl)-1H-benzimidazole (CID 168553699) is 2-(3-butylsulfanylphenyl)-1H-benzimidazole.
What is the SMILES notation for 2-(3-butylsulfanylphenyl)-1H-benzimidazole?
The canonical SMILES for 2-(3-butylsulfanylphenyl)-1H-benzimidazole is CCCCSc1cccc(-c2nc3ccccc3[nH]2)c1.
What is the InChIKey of 2-(3-butylsulfanylphenyl)-1H-benzimidazole?
The InChIKey is YLBZVKCULXMVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S/c1-2-3-11-20-14-8-6-7-13(12-14)17-18-15-9-4-5-10-16(15)19-17/h4-10,12H,2-3,11H2,1H3,(H,18,19).
What are the key properties of 2-(3-butylsulfanylphenyl)-1H-benzimidazole?
2-(3-butylsulfanylphenyl)-1H-benzimidazole has a molecular weight of 282.41 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butylsulfanylphenyl)-1H-benzimidazole is sourced from PubChem (CID 168553699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).