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

C12H13N3O3S — CID 53393941

IUPAC2-amino-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]imidazol-4-one
SMILESCN1C(=Cc2ccc(S(C)(=O)=O)cc2)C(=O)N=C1N
InChIInChI=1S/C12H13N3O3S/c1-15-10(11(16)14-12(15)13)7-8-3-5-9(6-4-8)19(2,17)18/h3-7H,1-2H3,(H2,13,14,16)
InChIKeyJJSLPRYNYXGJHV-UHFFFAOYSA-N
MW279.32 g/mol
LogP0.22
Rot. Bonds2

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

2-amino-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]imidazol-4-one (PubChem CID 53393941) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 2-amino-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]imidazol-4-one.

Molecular Properties

Compound Name2-amino-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]imidazol-4-one
PubChem CID53393941
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name2-amino-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]imidazol-4-one
SMILESCN1C(=Cc2ccc(S(C)(=O)=O)cc2)C(=O)N=C1N
InChIInChI=1S/C12H13N3O3S/c1-15-10(11(16)14-12(15)13)7-8-3-5-9(6-4-8)19(2,17)18/h3-7H,1-2H3,(H2,13,14,16)
InChIKeyJJSLPRYNYXGJHV-UHFFFAOYSA-N
XLogP0.22
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-2-imino-1-methyl-5-[4-(methylsulfanyl)benzylidene]imidazolidin-4-one
CID 11837928
(5Z)-2-imino-1-methyl-5-[(4-methylsulfanylphenyl)methylidene]imidazolidin-4-one
CID 145922935
(5E)-2,3-dimethyl-5-[(4-methylsulfanylphenyl)methylidene]imidazol-4-one
CID 46898491
2,3-Dimethyl-5-[(4-methylsulfanylphenyl)methylidene]imidazol-4-one
CID 68380048
N-(5-amino-1-methyl-6-oxopyrimidin-2-yl)-4-methylbenzenesulfonamide
CID 70593892
(5Z)-2,3-dimethyl-5-[(4-methylsulfanylphenyl)methylidene]imidazol-4-one
CID 70809000
(5Z)-2-imino-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]imidazolidin-4-one;methanesulfonic acid
CID 137699610
N-[1-methyl-5-[(4-methylsulfanylphenyl)methylidene]-4-oxoimidazol-2-yl]acetamide
CID 139600953
2-Imino-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]imidazolidin-4-one
CID 141036349
(5Z)-2-imino-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]imidazolidin-4-one
CID 141162959
(5Z)-2-imino-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]imidazolidin-4-one;hydrochloride
CID 141162960
2-amino-4-[(4-methylsulfonylphenyl)methylidene]-1H-imidazol-5-one
CID 141162961

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]imidazol-4-one?
The IUPAC name of 2-amino-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]imidazol-4-one (CID 53393941) is 2-amino-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]imidazol-4-one.
What is the SMILES notation for 2-amino-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]imidazol-4-one?
The canonical SMILES for 2-amino-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]imidazol-4-one is CN1C(=Cc2ccc(S(C)(=O)=O)cc2)C(=O)N=C1N.
What is the InChIKey of 2-amino-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]imidazol-4-one?
The InChIKey is JJSLPRYNYXGJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-15-10(11(16)14-12(15)13)7-8-3-5-9(6-4-8)19(2,17)18/h3-7H,1-2H3,(H2,13,14,16).
What are the key properties of 2-amino-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]imidazol-4-one?
2-amino-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]imidazol-4-one has a molecular weight of 279.32 g/mol, XLogP of 0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]imidazol-4-one is sourced from PubChem (CID 53393941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).