2-methylsulfanyl-3-propan-2-yl-4H-imidazol-5-one

C7H12N2OS — CID 53364319

IUPAC2-methylsulfanyl-3-propan-2-yl-4H-imidazol-5-one
SMILESCSC1=NC(=O)CN1C(C)C
InChIInChI=1S/C7H12N2OS/c1-5(2)9-4-6(10)8-7(9)11-3/h5H,4H2,1-3H3
InChIKeyLLDBDVPEKGKONN-UHFFFAOYSA-N
MW172.25 g/mol
LogP0.96
Rot. Bonds1

About 2-methylsulfanyl-3-propan-2-yl-4H-imidazol-5-one

2-methylsulfanyl-3-propan-2-yl-4H-imidazol-5-one (PubChem CID 53364319) has the molecular formula C7H12N2OS and a molecular weight of 172.25 g/mol. Its IUPAC name is 2-methylsulfanyl-3-propan-2-yl-4H-imidazol-5-one.

Molecular Properties

Compound Name2-methylsulfanyl-3-propan-2-yl-4H-imidazol-5-one
PubChem CID53364319
Molecular FormulaC7H12N2OS
Molecular Weight172.25 g/mol
Exact Mass172.07
IUPAC Name2-methylsulfanyl-3-propan-2-yl-4H-imidazol-5-one
SMILESCSC1=NC(=O)CN1C(C)C
InChIInChI=1S/C7H12N2OS/c1-5(2)9-4-6(10)8-7(9)11-3/h5H,4H2,1-3H3
InChIKeyLLDBDVPEKGKONN-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 2-methylsulfanyl-3-propan-2-yl-4H-imidazol-5-one?
The IUPAC name of 2-methylsulfanyl-3-propan-2-yl-4H-imidazol-5-one (CID 53364319) is 2-methylsulfanyl-3-propan-2-yl-4H-imidazol-5-one.
What is the SMILES notation for 2-methylsulfanyl-3-propan-2-yl-4H-imidazol-5-one?
The canonical SMILES for 2-methylsulfanyl-3-propan-2-yl-4H-imidazol-5-one is CSC1=NC(=O)CN1C(C)C.
What is the InChIKey of 2-methylsulfanyl-3-propan-2-yl-4H-imidazol-5-one?
The InChIKey is LLDBDVPEKGKONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2OS/c1-5(2)9-4-6(10)8-7(9)11-3/h5H,4H2,1-3H3.
What are the key properties of 2-methylsulfanyl-3-propan-2-yl-4H-imidazol-5-one?
2-methylsulfanyl-3-propan-2-yl-4H-imidazol-5-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 2-methylsulfanyl-3-propan-2-yl-4H-imidazol-5-one is sourced from PubChem (CID 53364319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).