1-(1-propan-2-ylbenzimidazol-2-yl)sulfanylpropan-2-one

C13H16N2OS — CID 20770417

IUPAC1-(1-propan-2-ylbenzimidazol-2-yl)sulfanylpropan-2-one
SMILESCC(=O)CSc1nc2ccccc2n1C(C)C
InChIInChI=1S/C13H16N2OS/c1-9(2)15-12-7-5-4-6-11(12)14-13(15)17-8-10(3)16/h4-7,9H,8H2,1-3H3
InChIKeyRKOSTJVTMPSLBJ-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.30
Rot. Bonds4

About 1-(1-propan-2-ylbenzimidazol-2-yl)sulfanylpropan-2-one

1-(1-propan-2-ylbenzimidazol-2-yl)sulfanylpropan-2-one (PubChem CID 20770417) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 1-(1-propan-2-ylbenzimidazol-2-yl)sulfanylpropan-2-one.

Molecular Properties

Compound Name1-(1-propan-2-ylbenzimidazol-2-yl)sulfanylpropan-2-one
PubChem CID20770417
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name1-(1-propan-2-ylbenzimidazol-2-yl)sulfanylpropan-2-one
SMILESCC(=O)CSc1nc2ccccc2n1C(C)C
InChIInChI=1S/C13H16N2OS/c1-9(2)15-12-7-5-4-6-11(12)14-13(15)17-8-10(3)16/h4-7,9H,8H2,1-3H3
InChIKeyRKOSTJVTMPSLBJ-UHFFFAOYSA-N
XLogP3.30
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-4-phenylbutan-2-yl]-2-(1-propan-2-ylbenzimidazol-2-yl)sulfanylacetamide
CID 25412067
2-[1-(3,3-dimethylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 104828968
S-(1-propan-2-ylbenzimidazol-2-yl) cyanomethanethioate
CID 91421783
2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-methylacetamide
CID 33245985
2-[(3-methylphenyl)methylsulfanyl]-1-propan-2-ylbenzimidazole
CID 10827803
N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]acetamide
CID 751074
2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(1-phenylethyl)acetamide
CID 51261747
N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenyl-2-(1-propan-2-ylbenzimidazol-2-yl)sulfanylacetamide
CID 40938567
2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 28830585
2-[1-(dicyclopropylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 61482773
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylethanone
CID 33246091
1-[2,4-di(propan-2-yl)phenyl]-2-(1-propan-2-ylbenzimidazol-2-yl)sulfanylpropan-1-one
CID 4574527

Frequently Asked Questions

What is the IUPAC name of 1-(1-propan-2-ylbenzimidazol-2-yl)sulfanylpropan-2-one?
The IUPAC name of 1-(1-propan-2-ylbenzimidazol-2-yl)sulfanylpropan-2-one (CID 20770417) is 1-(1-propan-2-ylbenzimidazol-2-yl)sulfanylpropan-2-one.
What is the SMILES notation for 1-(1-propan-2-ylbenzimidazol-2-yl)sulfanylpropan-2-one?
The canonical SMILES for 1-(1-propan-2-ylbenzimidazol-2-yl)sulfanylpropan-2-one is CC(=O)CSc1nc2ccccc2n1C(C)C.
What is the InChIKey of 1-(1-propan-2-ylbenzimidazol-2-yl)sulfanylpropan-2-one?
The InChIKey is RKOSTJVTMPSLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-9(2)15-12-7-5-4-6-11(12)14-13(15)17-8-10(3)16/h4-7,9H,8H2,1-3H3.
What are the key properties of 1-(1-propan-2-ylbenzimidazol-2-yl)sulfanylpropan-2-one?
1-(1-propan-2-ylbenzimidazol-2-yl)sulfanylpropan-2-one has a molecular weight of 248.35 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-propan-2-ylbenzimidazol-2-yl)sulfanylpropan-2-one is sourced from PubChem (CID 20770417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).