2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-1-phenylpropan-1-one

C18H24N2OS — CID 55590413

IUPAC2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-1-phenylpropan-1-one
SMILESCCCCn1c(SC(C)C(=O)c2ccccc2)nc(C)c1C
InChIInChI=1S/C18H24N2OS/c1-5-6-12-20-14(3)13(2)19-18(20)22-15(4)17(21)16-10-8-7-9-11-16/h7-11,15H,5-6,12H2,1-4H3
InChIKeyCIBZSMZSTKOLNC-UHFFFAOYSA-N
MW316.47 g/mol
LogP4.66
Rot. Bonds7

About 2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-1-phenylpropan-1-one

2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-1-phenylpropan-1-one (PubChem CID 55590413) has the molecular formula C18H24N2OS and a molecular weight of 316.47 g/mol. Its IUPAC name is 2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-1-phenylpropan-1-one
PubChem CID55590413
Molecular FormulaC18H24N2OS
Molecular Weight316.47 g/mol
Exact Mass316.16
IUPAC Name2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-1-phenylpropan-1-one
SMILESCCCCn1c(SC(C)C(=O)c2ccccc2)nc(C)c1C
InChIInChI=1S/C18H24N2OS/c1-5-6-12-20-14(3)13(2)19-18(20)22-15(4)17(21)16-10-8-7-9-11-16/h7-11,15H,5-6,12H2,1-4H3
InChIKeyCIBZSMZSTKOLNC-UHFFFAOYSA-N
XLogP4.66
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-1-phenylpropan-1-one?
The IUPAC name of 2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-1-phenylpropan-1-one (CID 55590413) is 2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-1-phenylpropan-1-one.
What is the SMILES notation for 2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-1-phenylpropan-1-one?
The canonical SMILES for 2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-1-phenylpropan-1-one is CCCCn1c(SC(C)C(=O)c2ccccc2)nc(C)c1C.
What is the InChIKey of 2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-1-phenylpropan-1-one?
The InChIKey is CIBZSMZSTKOLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2OS/c1-5-6-12-20-14(3)13(2)19-18(20)22-15(4)17(21)16-10-8-7-9-11-16/h7-11,15H,5-6,12H2,1-4H3.
What are the key properties of 2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-1-phenylpropan-1-one?
2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-1-phenylpropan-1-one has a molecular weight of 316.47 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-1-phenylpropan-1-one is sourced from PubChem (CID 55590413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).