2-(1-propylbenzimidazol-2-yl)-1-(thian-2-yl)ethanone

C17H22N2OS — CID 80621942

IUPAC2-(1-propylbenzimidazol-2-yl)-1-(thian-2-yl)ethanone
SMILESCCCn1c(CC(=O)C2CCCCS2)nc2ccccc21
InChIInChI=1S/C17H22N2OS/c1-2-10-19-14-8-4-3-7-13(14)18-17(19)12-15(20)16-9-5-6-11-21-16/h3-4,7-8,16H,2,5-6,9-12H2,1H3
InChIKeyZOJNMOAHZJMZIG-UHFFFAOYSA-N
MW302.44 g/mol
LogP3.84
Rot. Bonds5

About 2-(1-propylbenzimidazol-2-yl)-1-(thian-2-yl)ethanone

2-(1-propylbenzimidazol-2-yl)-1-(thian-2-yl)ethanone (PubChem CID 80621942) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 2-(1-propylbenzimidazol-2-yl)-1-(thian-2-yl)ethanone.

Molecular Properties

Compound Name2-(1-propylbenzimidazol-2-yl)-1-(thian-2-yl)ethanone
PubChem CID80621942
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name2-(1-propylbenzimidazol-2-yl)-1-(thian-2-yl)ethanone
SMILESCCCn1c(CC(=O)C2CCCCS2)nc2ccccc21
InChIInChI=1S/C17H22N2OS/c1-2-10-19-14-8-4-3-7-13(14)18-17(19)12-15(20)16-9-5-6-11-21-16/h3-4,7-8,16H,2,5-6,9-12H2,1H3
InChIKeyZOJNMOAHZJMZIG-UHFFFAOYSA-N
XLogP3.84
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(1-propylbenzimidazol-2-yl)-1-(thian-2-yl)ethanone 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

1-(1,4-dioxan-2-yl)-2-(1-propylbenzimidazol-2-yl)ethanone
CID 115824359
1-cyclobutyl-2-(1-ethylbenzimidazol-2-yl)ethanone
CID 79753193
1-(1-methylcyclopentyl)-2-(1-propylbenzimidazol-2-yl)ethanone
CID 115781900
4-amino-1-(1-propylbenzimidazol-2-yl)butan-2-one
CID 116550850
1-(2-aminocyclohexyl)-2-(1-ethylbenzimidazol-2-yl)ethanone
CID 116580009
4,4-dimethyl-1-(1-propylbenzimidazol-2-yl)pentan-2-one
CID 79754432
3-hydroxy-1-(1-propylbenzimidazol-2-yl)pentan-2-one
CID 103453160
1-cyclopentyl-2-(1-methylbenzimidazol-2-yl)ethanone
CID 79753927
1-(2,2-dimethylcyclopropyl)-2-(1-ethylbenzimidazol-2-yl)ethanone
CID 107003948
2-[(1-propylbenzimidazol-2-yl)methyl]cyclopentan-1-ol
CID 79750412
3-methyl-1-(1-propylbenzimidazol-2-yl)hexan-2-one
CID 115781923
2-(2-piperidin-2-ylethyl)-1-propylbenzimidazole
CID 62218069

Frequently Asked Questions

What is the IUPAC name of 2-(1-propylbenzimidazol-2-yl)-1-(thian-2-yl)ethanone?
The IUPAC name of 2-(1-propylbenzimidazol-2-yl)-1-(thian-2-yl)ethanone (CID 80621942) is 2-(1-propylbenzimidazol-2-yl)-1-(thian-2-yl)ethanone.
What is the SMILES notation for 2-(1-propylbenzimidazol-2-yl)-1-(thian-2-yl)ethanone?
The canonical SMILES for 2-(1-propylbenzimidazol-2-yl)-1-(thian-2-yl)ethanone is CCCn1c(CC(=O)C2CCCCS2)nc2ccccc21.
What is the InChIKey of 2-(1-propylbenzimidazol-2-yl)-1-(thian-2-yl)ethanone?
The InChIKey is ZOJNMOAHZJMZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-2-10-19-14-8-4-3-7-13(14)18-17(19)12-15(20)16-9-5-6-11-21-16/h3-4,7-8,16H,2,5-6,9-12H2,1H3.
What are the key properties of 2-(1-propylbenzimidazol-2-yl)-1-(thian-2-yl)ethanone?
2-(1-propylbenzimidazol-2-yl)-1-(thian-2-yl)ethanone has a molecular weight of 302.44 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-propylbenzimidazol-2-yl)-1-(thian-2-yl)ethanone is sourced from PubChem (CID 80621942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).