1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)propan-1-one

C13H16N2OS — CID 3609825

IUPAC1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)propan-1-one
SMILESCCC(=O)N1CCN=C1SCc1ccccc1
InChIInChI=1S/C13H16N2OS/c1-2-12(16)15-9-8-14-13(15)17-10-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3
InChIKeyNRFVKWMXTVMTKQ-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.53
Rot. Bonds3

About 1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)propan-1-one

1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)propan-1-one (PubChem CID 3609825) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)propan-1-one
PubChem CID3609825
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)propan-1-one
SMILESCCC(=O)N1CCN=C1SCc1ccccc1
InChIInChI=1S/C13H16N2OS/c1-2-12(16)15-9-8-14-13(15)17-10-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3
InChIKeyNRFVKWMXTVMTKQ-UHFFFAOYSA-N
XLogP2.53
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)propan-1-one?
The IUPAC name of 1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)propan-1-one (CID 3609825) is 1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)propan-1-one?
The canonical SMILES for 1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)propan-1-one is CCC(=O)N1CCN=C1SCc1ccccc1.
What is the InChIKey of 1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)propan-1-one?
The InChIKey is NRFVKWMXTVMTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-2-12(16)15-9-8-14-13(15)17-10-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3.
What are the key properties of 1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)propan-1-one?
1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)propan-1-one has a molecular weight of 248.35 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)propan-1-one is sourced from PubChem (CID 3609825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).