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

C7H12N2OS — CID 4644485

IUPAC1-(2-methylsulfanyl-4,5-dihydroimidazol-1-yl)propan-1-one
SMILESCCC(=O)N1CCN=C1SC
InChIInChI=1S/C7H12N2OS/c1-3-6(10)9-5-4-8-7(9)11-2/h3-5H2,1-2H3
InChIKeyFOVIGSYZYGZUDB-UHFFFAOYSA-N
MW172.25 g/mol
LogP0.96
Rot. Bonds1

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

1-(2-methylsulfanyl-4,5-dihydroimidazol-1-yl)propan-1-one (PubChem CID 4644485) has the molecular formula C7H12N2OS and a molecular weight of 172.25 g/mol. Its IUPAC name is 1-(2-methylsulfanyl-4,5-dihydroimidazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(2-methylsulfanyl-4,5-dihydroimidazol-1-yl)propan-1-one
PubChem CID4644485
Molecular FormulaC7H12N2OS
Molecular Weight172.25 g/mol
Exact Mass172.07
IUPAC Name1-(2-methylsulfanyl-4,5-dihydroimidazol-1-yl)propan-1-one
SMILESCCC(=O)N1CCN=C1SC
InChIInChI=1S/C7H12N2OS/c1-3-6(10)9-5-4-8-7(9)11-2/h3-5H2,1-2H3
InChIKeyFOVIGSYZYGZUDB-UHFFFAOYSA-N
XLogP0.96
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanyl-4,5-dihydroimidazol-1-yl)propan-1-one?
The IUPAC name of 1-(2-methylsulfanyl-4,5-dihydroimidazol-1-yl)propan-1-one (CID 4644485) is 1-(2-methylsulfanyl-4,5-dihydroimidazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(2-methylsulfanyl-4,5-dihydroimidazol-1-yl)propan-1-one?
The canonical SMILES for 1-(2-methylsulfanyl-4,5-dihydroimidazol-1-yl)propan-1-one is CCC(=O)N1CCN=C1SC.
What is the InChIKey of 1-(2-methylsulfanyl-4,5-dihydroimidazol-1-yl)propan-1-one?
The InChIKey is FOVIGSYZYGZUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2OS/c1-3-6(10)9-5-4-8-7(9)11-2/h3-5H2,1-2H3.
What are the key properties of 1-(2-methylsulfanyl-4,5-dihydroimidazol-1-yl)propan-1-one?
1-(2-methylsulfanyl-4,5-dihydroimidazol-1-yl)propan-1-one has a molecular weight of 172.25 g/mol, XLogP of 0.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanyl-4,5-dihydroimidazol-1-yl)propan-1-one is sourced from PubChem (CID 4644485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).