(5Z)-2-amino-1-methyl-5-[(4-methylsulfanylphenyl)methylidene]imidazol-4-one

C12H13N3OS — CID 11837928

IUPAC(5Z)-2-amino-1-methyl-5-[(4-methylsulfanylphenyl)methylidene]imidazol-4-one
SMILESCSc1ccc(/C=C2/C(=O)N=C(N)N2C)cc1
InChIInChI=1S/C12H13N3OS/c1-15-10(11(16)14-12(15)13)7-8-3-5-9(17-2)6-4-8/h3-7H,1-2H3,(H2,13,14,16)/b10-7-
InChIKeyLVGSUDOOFHVECH-YFHOEESVSA-N
MW247.32 g/mol
LogP1.54
Rot. Bonds2

About (5Z)-2-amino-1-methyl-5-[(4-methylsulfanylphenyl)methylidene]imidazol-4-one

(5Z)-2-amino-1-methyl-5-[(4-methylsulfanylphenyl)methylidene]imidazol-4-one (PubChem CID 11837928) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is (5Z)-2-amino-1-methyl-5-[(4-methylsulfanylphenyl)methylidene]imidazol-4-one.

Molecular Properties

Compound Name(5Z)-2-amino-1-methyl-5-[(4-methylsulfanylphenyl)methylidene]imidazol-4-one
PubChem CID11837928
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name(5Z)-2-amino-1-methyl-5-[(4-methylsulfanylphenyl)methylidene]imidazol-4-one
SMILESCSc1ccc(/C=C2/C(=O)N=C(N)N2C)cc1
InChIInChI=1S/C12H13N3OS/c1-15-10(11(16)14-12(15)13)7-8-3-5-9(17-2)6-4-8/h3-7H,1-2H3,(H2,13,14,16)/b10-7-
InChIKeyLVGSUDOOFHVECH-YFHOEESVSA-N
XLogP1.54
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(Z)-(2-fluorophenyl)methylidene]-2-imino-1-methyldihydro-1H-imidazol-4-one
CID 16195720
(5Z)-5-(4-fluorobenzylidene)-2-imino-1-methylimidazolidin-4-one
CID 14448772
5-Benzylidene-2-imino-1-methyl-4-imidazolidinone
CID 5890202
(5Z)-2-imino-1-methyl-5-[(3-methylthiophen-2-yl)methylidene]imidazolidin-4-one
CID 750610
2-Amino-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]imidazol-4-one
CID 53393941
2-Amino-5-[(4-fluorophenyl)methylidene]-1-methylimidazol-4-one
CID 3652618
2-Amino-5-[(2-fluorophenyl)methylidene]-1-methylimidazol-4-one
CID 3829075
(5E)-5-(4-fluorobenzylidene)-2-imino-1-methyl-2,5-dihydro-1H-imidazol-4-ol
CID 5886297
(5E)-2-amino-5-[(2-fluorophenyl)methylidene]-1-methylimidazol-4-one
CID 5934307
5-benzylidene-1-methyl-2-(methylsulfanyl)-1,5-dihydro-4H-imidazol-4-one
CID 1811504
(5Z)-1,3-dimethyl-5-[4-(methylsulfanyl)benzylidene]-2-thioxoimidazolidin-4-one
CID 2178898
2-Amino-5-benzylidene-1-methylimidazol-4-one
CID 14448770

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-amino-1-methyl-5-[(4-methylsulfanylphenyl)methylidene]imidazol-4-one?
The IUPAC name of (5Z)-2-amino-1-methyl-5-[(4-methylsulfanylphenyl)methylidene]imidazol-4-one (CID 11837928) is (5Z)-2-amino-1-methyl-5-[(4-methylsulfanylphenyl)methylidene]imidazol-4-one.
What is the SMILES notation for (5Z)-2-amino-1-methyl-5-[(4-methylsulfanylphenyl)methylidene]imidazol-4-one?
The canonical SMILES for (5Z)-2-amino-1-methyl-5-[(4-methylsulfanylphenyl)methylidene]imidazol-4-one is CSc1ccc(/C=C2/C(=O)N=C(N)N2C)cc1.
What is the InChIKey of (5Z)-2-amino-1-methyl-5-[(4-methylsulfanylphenyl)methylidene]imidazol-4-one?
The InChIKey is LVGSUDOOFHVECH-YFHOEESVSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-15-10(11(16)14-12(15)13)7-8-3-5-9(17-2)6-4-8/h3-7H,1-2H3,(H2,13,14,16)/b10-7-.
What are the key properties of (5Z)-2-amino-1-methyl-5-[(4-methylsulfanylphenyl)methylidene]imidazol-4-one?
(5Z)-2-amino-1-methyl-5-[(4-methylsulfanylphenyl)methylidene]imidazol-4-one has a molecular weight of 247.32 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-amino-1-methyl-5-[(4-methylsulfanylphenyl)methylidene]imidazol-4-one is sourced from PubChem (CID 11837928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).