1-[2,4-di(propan-2-yl)phenyl]-2-(1-propan-2-ylbenzimidazol-2-yl)sulfanylpropan-1-one

C25H32N2OS — CID 4574527

IUPAC1-[2,4-di(propan-2-yl)phenyl]-2-(1-propan-2-ylbenzimidazol-2-yl)sulfanylpropan-1-one
SMILESCC(Sc1nc2ccccc2n1C(C)C)C(=O)c1ccc(C(C)C)cc1C(C)C
InChIInChI=1S/C25H32N2OS/c1-15(2)19-12-13-20(21(14-19)16(3)4)24(28)18(7)29-25-26-22-10-8-9-11-23(22)27(25)17(5)6/h8-18H,1-7H3
InChIKeyKADJAPBIJMRNKW-UHFFFAOYSA-N
MW408.61 g/mol
LogP7.23
Rot. Bonds7

About 1-[2,4-di(propan-2-yl)phenyl]-2-(1-propan-2-ylbenzimidazol-2-yl)sulfanylpropan-1-one

1-[2,4-di(propan-2-yl)phenyl]-2-(1-propan-2-ylbenzimidazol-2-yl)sulfanylpropan-1-one (PubChem CID 4574527) has the molecular formula C25H32N2OS and a molecular weight of 408.61 g/mol. Its IUPAC name is 1-[2,4-di(propan-2-yl)phenyl]-2-(1-propan-2-ylbenzimidazol-2-yl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-[2,4-di(propan-2-yl)phenyl]-2-(1-propan-2-ylbenzimidazol-2-yl)sulfanylpropan-1-one
PubChem CID4574527
Molecular FormulaC25H32N2OS
Molecular Weight408.61 g/mol
Exact Mass408.22
IUPAC Name1-[2,4-di(propan-2-yl)phenyl]-2-(1-propan-2-ylbenzimidazol-2-yl)sulfanylpropan-1-one
SMILESCC(Sc1nc2ccccc2n1C(C)C)C(=O)c1ccc(C(C)C)cc1C(C)C
InChIInChI=1S/C25H32N2OS/c1-15(2)19-12-13-20(21(14-19)16(3)4)24(28)18(7)29-25-26-22-10-8-9-11-23(22)27(25)17(5)6/h8-18H,1-7H3
InChIKeyKADJAPBIJMRNKW-UHFFFAOYSA-N
XLogP7.23
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.61
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-propan-2-ylbenzimidazol-2-yl)sulfanylpropan-2-one
CID 20770417
(2R)-2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,4-di(propan-2-yl)phenyl]propan-1-one
CID 26918523
S-(1-propan-2-ylbenzimidazol-2-yl) cyanomethanethioate
CID 91421783
(S)-(1-propan-2-ylbenzimidazol-2-yl)-(4-propan-2-ylphenyl)methanol
CID 929475
N-(3-acetylphenyl)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 51280107
N,N-dimethyl-2-(1-methylbenzimidazol-2-yl)sulfanylpropanamide
CID 51209021
2-[(3-methylphenyl)methylsulfanyl]-1-propan-2-ylbenzimidazole
CID 10827803
N-(2,4-difluorophenyl)-2-(1-methylbenzimidazol-2-yl)sulfanylpropanamide
CID 46630035
2-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-3-propan-2-ylquinazolin-4-one
CID 42984387
(2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 7427800
N-[(2S)-4-phenylbutan-2-yl]-2-(1-propan-2-ylbenzimidazol-2-yl)sulfanylacetamide
CID 25412067
(2S)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 33249136

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-di(propan-2-yl)phenyl]-2-(1-propan-2-ylbenzimidazol-2-yl)sulfanylpropan-1-one?
The IUPAC name of 1-[2,4-di(propan-2-yl)phenyl]-2-(1-propan-2-ylbenzimidazol-2-yl)sulfanylpropan-1-one (CID 4574527) is 1-[2,4-di(propan-2-yl)phenyl]-2-(1-propan-2-ylbenzimidazol-2-yl)sulfanylpropan-1-one.
What is the SMILES notation for 1-[2,4-di(propan-2-yl)phenyl]-2-(1-propan-2-ylbenzimidazol-2-yl)sulfanylpropan-1-one?
The canonical SMILES for 1-[2,4-di(propan-2-yl)phenyl]-2-(1-propan-2-ylbenzimidazol-2-yl)sulfanylpropan-1-one is CC(Sc1nc2ccccc2n1C(C)C)C(=O)c1ccc(C(C)C)cc1C(C)C.
What is the InChIKey of 1-[2,4-di(propan-2-yl)phenyl]-2-(1-propan-2-ylbenzimidazol-2-yl)sulfanylpropan-1-one?
The InChIKey is KADJAPBIJMRNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2OS/c1-15(2)19-12-13-20(21(14-19)16(3)4)24(28)18(7)29-25-26-22-10-8-9-11-23(22)27(25)17(5)6/h8-18H,1-7H3.
What are the key properties of 1-[2,4-di(propan-2-yl)phenyl]-2-(1-propan-2-ylbenzimidazol-2-yl)sulfanylpropan-1-one?
1-[2,4-di(propan-2-yl)phenyl]-2-(1-propan-2-ylbenzimidazol-2-yl)sulfanylpropan-1-one has a molecular weight of 408.61 g/mol, XLogP of 7.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-di(propan-2-yl)phenyl]-2-(1-propan-2-ylbenzimidazol-2-yl)sulfanylpropan-1-one is sourced from PubChem (CID 4574527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).