(5Z)-5-(2,2-dimethylpropylidene)-3-methyl-2-(1-methylsulfanylethyl)imidazol-4-one

C12H20N2OS — CID 155041565

IUPAC(5Z)-5-(2,2-dimethylpropylidene)-3-methyl-2-(1-methylsulfanylethyl)imidazol-4-one
SMILESCSC(C)C1=N/C(=C\C(C)(C)C)C(=O)N1C
InChIInChI=1S/C12H20N2OS/c1-8(16-6)10-13-9(7-12(2,3)4)11(15)14(10)5/h7-8H,1-6H3/b9-7-
InChIKeyWTMHTAFSUIBILO-CLFYSBASSA-N
MW240.37 g/mol
LogP2.54
Rot. Bonds2

About (5Z)-5-(2,2-dimethylpropylidene)-3-methyl-2-(1-methylsulfanylethyl)imidazol-4-one

(5Z)-5-(2,2-dimethylpropylidene)-3-methyl-2-(1-methylsulfanylethyl)imidazol-4-one (PubChem CID 155041565) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is (5Z)-5-(2,2-dimethylpropylidene)-3-methyl-2-(1-methylsulfanylethyl)imidazol-4-one.

Molecular Properties

Compound Name(5Z)-5-(2,2-dimethylpropylidene)-3-methyl-2-(1-methylsulfanylethyl)imidazol-4-one
PubChem CID155041565
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name(5Z)-5-(2,2-dimethylpropylidene)-3-methyl-2-(1-methylsulfanylethyl)imidazol-4-one
SMILESCSC(C)C1=N/C(=C\C(C)(C)C)C(=O)N1C
InChIInChI=1S/C12H20N2OS/c1-8(16-6)10-13-9(7-12(2,3)4)11(15)14(10)5/h7-8H,1-6H3/b9-7-
InChIKeyWTMHTAFSUIBILO-CLFYSBASSA-N
XLogP2.54
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(2,2-dimethylpropylidene)-3-methyl-2-(1-methylsulfanylethyl)imidazol-4-one?
The IUPAC name of (5Z)-5-(2,2-dimethylpropylidene)-3-methyl-2-(1-methylsulfanylethyl)imidazol-4-one (CID 155041565) is (5Z)-5-(2,2-dimethylpropylidene)-3-methyl-2-(1-methylsulfanylethyl)imidazol-4-one.
What is the SMILES notation for (5Z)-5-(2,2-dimethylpropylidene)-3-methyl-2-(1-methylsulfanylethyl)imidazol-4-one?
The canonical SMILES for (5Z)-5-(2,2-dimethylpropylidene)-3-methyl-2-(1-methylsulfanylethyl)imidazol-4-one is CSC(C)C1=N/C(=C\C(C)(C)C)C(=O)N1C.
What is the InChIKey of (5Z)-5-(2,2-dimethylpropylidene)-3-methyl-2-(1-methylsulfanylethyl)imidazol-4-one?
The InChIKey is WTMHTAFSUIBILO-CLFYSBASSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-8(16-6)10-13-9(7-12(2,3)4)11(15)14(10)5/h7-8H,1-6H3/b9-7-.
What are the key properties of (5Z)-5-(2,2-dimethylpropylidene)-3-methyl-2-(1-methylsulfanylethyl)imidazol-4-one?
(5Z)-5-(2,2-dimethylpropylidene)-3-methyl-2-(1-methylsulfanylethyl)imidazol-4-one has a molecular weight of 240.37 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(2,2-dimethylpropylidene)-3-methyl-2-(1-methylsulfanylethyl)imidazol-4-one is sourced from PubChem (CID 155041565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).