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

C16H20N2OS — CID 82052784

IUPAC1-(2-cyclopropyl-3H-benzimidazol-5-yl)-3-propan-2-ylsulfanylpropan-1-one
SMILESCC(C)SCCC(=O)c1ccc2nc(C3CC3)[nH]c2c1
InChIInChI=1S/C16H20N2OS/c1-10(2)20-8-7-15(19)12-5-6-13-14(9-12)18-16(17-13)11-3-4-11/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyGOCUDOXWVSRMMI-UHFFFAOYSA-N
MW288.42 g/mol
LogP4.15
Rot. Bonds6

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

1-(2-cyclopropyl-3H-benzimidazol-5-yl)-3-propan-2-ylsulfanylpropan-1-one (PubChem CID 82052784) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is 1-(2-cyclopropyl-3H-benzimidazol-5-yl)-3-propan-2-ylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-(2-cyclopropyl-3H-benzimidazol-5-yl)-3-propan-2-ylsulfanylpropan-1-one
PubChem CID82052784
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name1-(2-cyclopropyl-3H-benzimidazol-5-yl)-3-propan-2-ylsulfanylpropan-1-one
SMILESCC(C)SCCC(=O)c1ccc2nc(C3CC3)[nH]c2c1
InChIInChI=1S/C16H20N2OS/c1-10(2)20-8-7-15(19)12-5-6-13-14(9-12)18-16(17-13)11-3-4-11/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyGOCUDOXWVSRMMI-UHFFFAOYSA-N
XLogP4.15
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-cyclopropyl-3H-benzimidazol-5-yl)-4-oxobutanoic acid
CID 82052773
1-(2-ethyl-3H-benzimidazol-5-yl)-3-propan-2-ylsulfanylpropan-1-one
CID 82052648
1-(2-cyclopentyl-3H-benzimidazol-5-yl)propan-1-one
CID 82497253
1-(2-cyclopropyl-3H-benzimidazol-5-yl)-3-piperidin-1-ylpropan-1-one
CID 82052786
2-cyclohexylsulfanyl-1-(2-cyclopropyl-3H-benzimidazol-5-yl)ethanone
CID 82052807
1-(2-cyclopentyl-3H-benzimidazol-5-yl)ethanone
CID 82494798
2-cyclopentyl-3H-benzimidazole-5-carboxylic acid
CID 43168815
1-(3,4-dimethylphenyl)-4-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]butane-1,4-dione
CID 108733616
4-amino-1-(2-methyl-3H-benzimidazol-5-yl)pentan-1-one
CID 116916248
1-(2-methyl-3H-benzimidazol-5-yl)butan-1-one
CID 39104462
4-(2-methyl-3H-benzimidazol-5-yl)-4-oxobutanoic acid
CID 82052609
1-(2-propan-2-yl-3H-benzimidazol-5-yl)-3-pyrrolidin-1-ylpropan-1-one
CID 82052731

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopropyl-3H-benzimidazol-5-yl)-3-propan-2-ylsulfanylpropan-1-one?
The IUPAC name of 1-(2-cyclopropyl-3H-benzimidazol-5-yl)-3-propan-2-ylsulfanylpropan-1-one (CID 82052784) is 1-(2-cyclopropyl-3H-benzimidazol-5-yl)-3-propan-2-ylsulfanylpropan-1-one.
What is the SMILES notation for 1-(2-cyclopropyl-3H-benzimidazol-5-yl)-3-propan-2-ylsulfanylpropan-1-one?
The canonical SMILES for 1-(2-cyclopropyl-3H-benzimidazol-5-yl)-3-propan-2-ylsulfanylpropan-1-one is CC(C)SCCC(=O)c1ccc2nc(C3CC3)[nH]c2c1.
What is the InChIKey of 1-(2-cyclopropyl-3H-benzimidazol-5-yl)-3-propan-2-ylsulfanylpropan-1-one?
The InChIKey is GOCUDOXWVSRMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-10(2)20-8-7-15(19)12-5-6-13-14(9-12)18-16(17-13)11-3-4-11/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,17,18).
What are the key properties of 1-(2-cyclopropyl-3H-benzimidazol-5-yl)-3-propan-2-ylsulfanylpropan-1-one?
1-(2-cyclopropyl-3H-benzimidazol-5-yl)-3-propan-2-ylsulfanylpropan-1-one has a molecular weight of 288.42 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopropyl-3H-benzimidazol-5-yl)-3-propan-2-ylsulfanylpropan-1-one is sourced from PubChem (CID 82052784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).