1-(2-ethyl-3H-benzimidazol-5-yl)-3-propan-2-ylsulfanylpropan-1-one

C15H20N2OS — CID 82052648

IUPAC1-(2-ethyl-3H-benzimidazol-5-yl)-3-propan-2-ylsulfanylpropan-1-one
SMILESCCc1nc2ccc(C(=O)CCSC(C)C)cc2[nH]1
InChIInChI=1S/C15H20N2OS/c1-4-15-16-12-6-5-11(9-13(12)17-15)14(18)7-8-19-10(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,16,17)
InChIKeyZMXSJDQQUFLSFR-UHFFFAOYSA-N
MW276.41 g/mol
LogP3.84
Rot. Bonds6

About 1-(2-ethyl-3H-benzimidazol-5-yl)-3-propan-2-ylsulfanylpropan-1-one

1-(2-ethyl-3H-benzimidazol-5-yl)-3-propan-2-ylsulfanylpropan-1-one (PubChem CID 82052648) has the molecular formula C15H20N2OS and a molecular weight of 276.41 g/mol. Its IUPAC name is 1-(2-ethyl-3H-benzimidazol-5-yl)-3-propan-2-ylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-(2-ethyl-3H-benzimidazol-5-yl)-3-propan-2-ylsulfanylpropan-1-one
PubChem CID82052648
Molecular FormulaC15H20N2OS
Molecular Weight276.41 g/mol
Exact Mass276.13
IUPAC Name1-(2-ethyl-3H-benzimidazol-5-yl)-3-propan-2-ylsulfanylpropan-1-one
SMILESCCc1nc2ccc(C(=O)CCSC(C)C)cc2[nH]1
InChIInChI=1S/C15H20N2OS/c1-4-15-16-12-6-5-11(9-13(12)17-15)14(18)7-8-19-10(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,16,17)
InChIKeyZMXSJDQQUFLSFR-UHFFFAOYSA-N
XLogP3.84
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(2-ethyl-3H-benzimidazol-5-yl)-3-propan-2-ylsulfanylpropan-1-one 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-(2-ethyl-3H-benzimidazol-5-yl)propan-1-one
CID 39104518
1-(2-cyclopropyl-3H-benzimidazol-5-yl)-3-propan-2-ylsulfanylpropan-1-one
CID 82052784
1-(2-ethyl-3H-benzimidazol-5-yl)-2-methylpropan-1-one
CID 82493033
1-(2-ethyl-3H-benzimidazol-5-yl)-2-ethylsulfanylethanone
CID 82052672
2-cyclohexylsulfanyl-1-(2-ethyl-3H-benzimidazol-5-yl)ethanone
CID 82052673
1-(2-methyl-3H-benzimidazol-5-yl)butan-1-one
CID 39104462
2-ethylsulfanyl-1-(2-propyl-3H-benzimidazol-5-yl)ethanone
CID 82052710
(2-ethyl-3H-benzimidazol-5-yl)-piperidin-4-ylmethanone
CID 82499869
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethyl-3H-benzimidazol-5-yl)ethanone
CID 82052662
2-ethyl-N-(2-methoxyethyl)-3H-benzimidazole-5-carboxamide
CID 110765503
4-amino-1-(2-methyl-3H-benzimidazol-5-yl)pentan-1-one
CID 116916248
2-ethyl-N-(3-methoxypropyl)-3H-benzimidazole-5-carboxamide
CID 110765504

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-3H-benzimidazol-5-yl)-3-propan-2-ylsulfanylpropan-1-one?
The IUPAC name of 1-(2-ethyl-3H-benzimidazol-5-yl)-3-propan-2-ylsulfanylpropan-1-one (CID 82052648) is 1-(2-ethyl-3H-benzimidazol-5-yl)-3-propan-2-ylsulfanylpropan-1-one.
What is the SMILES notation for 1-(2-ethyl-3H-benzimidazol-5-yl)-3-propan-2-ylsulfanylpropan-1-one?
The canonical SMILES for 1-(2-ethyl-3H-benzimidazol-5-yl)-3-propan-2-ylsulfanylpropan-1-one is CCc1nc2ccc(C(=O)CCSC(C)C)cc2[nH]1.
What is the InChIKey of 1-(2-ethyl-3H-benzimidazol-5-yl)-3-propan-2-ylsulfanylpropan-1-one?
The InChIKey is ZMXSJDQQUFLSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-4-15-16-12-6-5-11(9-13(12)17-15)14(18)7-8-19-10(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,16,17).
What are the key properties of 1-(2-ethyl-3H-benzimidazol-5-yl)-3-propan-2-ylsulfanylpropan-1-one?
1-(2-ethyl-3H-benzimidazol-5-yl)-3-propan-2-ylsulfanylpropan-1-one has a molecular weight of 276.41 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-3H-benzimidazol-5-yl)-3-propan-2-ylsulfanylpropan-1-one is sourced from PubChem (CID 82052648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).