2-imino-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]imidazolidin-4-one

C12H13N3O3S — CID 141036349

IUPAC2-imino-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]imidazolidin-4-one
SMILES[H]/N=C1\NC(=O)C(=Cc2ccc(S(C)(=O)=O)cc2)N1C
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
LogP0.43
Rot. Bonds2

About 2-imino-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]imidazolidin-4-one

2-imino-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]imidazolidin-4-one (PubChem CID 141036349) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 2-imino-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]imidazolidin-4-one.

Molecular Properties

Compound Name2-imino-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]imidazolidin-4-one
PubChem CID141036349
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name2-imino-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]imidazolidin-4-one
SMILES[H]/N=C1\NC(=O)C(=Cc2ccc(S(C)(=O)=O)cc2)N1C
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
XLogP0.43
TPSA90.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-imino-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]imidazolidin-4-one?
The IUPAC name of 2-imino-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]imidazolidin-4-one (CID 141036349) is 2-imino-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]imidazolidin-4-one.
What is the SMILES notation for 2-imino-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]imidazolidin-4-one?
The canonical SMILES for 2-imino-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]imidazolidin-4-one is [H]/N=C1\NC(=O)C(=Cc2ccc(S(C)(=O)=O)cc2)N1C.
What is the InChIKey of 2-imino-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]imidazolidin-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-imino-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]imidazolidin-4-one?
2-imino-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]imidazolidin-4-one has a molecular weight of 279.32 g/mol, XLogP of 0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]imidazolidin-4-one is sourced from PubChem (CID 141036349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).