2-benzylsulfanyl-3,4-dimethyl-4H-imidazol-5-one

C12H14N2OS — CID 122396264

IUPAC2-benzylsulfanyl-3,4-dimethyl-4H-imidazol-5-one
SMILESCC1C(=O)N=C(SCc2ccccc2)N1C
InChIInChI=1S/C12H14N2OS/c1-9-11(15)13-12(14(9)2)16-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKeyGNUQMVKBYZNXQD-UHFFFAOYSA-N
MW234.32 g/mol
LogP2.14
Rot. Bonds2

About 2-benzylsulfanyl-3,4-dimethyl-4H-imidazol-5-one

2-benzylsulfanyl-3,4-dimethyl-4H-imidazol-5-one (PubChem CID 122396264) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-benzylsulfanyl-3,4-dimethyl-4H-imidazol-5-one.

Molecular Properties

Compound Name2-benzylsulfanyl-3,4-dimethyl-4H-imidazol-5-one
PubChem CID122396264
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name2-benzylsulfanyl-3,4-dimethyl-4H-imidazol-5-one
SMILESCC1C(=O)N=C(SCc2ccccc2)N1C
InChIInChI=1S/C12H14N2OS/c1-9-11(15)13-12(14(9)2)16-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKeyGNUQMVKBYZNXQD-UHFFFAOYSA-N
XLogP2.14
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-3,4-dimethyl-4H-imidazol-5-one?
The IUPAC name of 2-benzylsulfanyl-3,4-dimethyl-4H-imidazol-5-one (CID 122396264) is 2-benzylsulfanyl-3,4-dimethyl-4H-imidazol-5-one.
What is the SMILES notation for 2-benzylsulfanyl-3,4-dimethyl-4H-imidazol-5-one?
The canonical SMILES for 2-benzylsulfanyl-3,4-dimethyl-4H-imidazol-5-one is CC1C(=O)N=C(SCc2ccccc2)N1C.
What is the InChIKey of 2-benzylsulfanyl-3,4-dimethyl-4H-imidazol-5-one?
The InChIKey is GNUQMVKBYZNXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-9-11(15)13-12(14(9)2)16-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3.
What are the key properties of 2-benzylsulfanyl-3,4-dimethyl-4H-imidazol-5-one?
2-benzylsulfanyl-3,4-dimethyl-4H-imidazol-5-one has a molecular weight of 234.32 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-3,4-dimethyl-4H-imidazol-5-one is sourced from PubChem (CID 122396264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).