1-(4-methylphenyl)-1-methylsulfonyl-3-(oxomethylidene)urea

C10H10N2O4S — CID 5010172

IUPAC1-(4-methylphenyl)-1-methylsulfonyl-3-(oxomethylidene)urea
SMILESCc1ccc(N(C(=O)N=C=O)S(C)(=O)=O)cc1
InChIInChI=1S/C10H10N2O4S/c1-8-3-5-9(6-4-8)12(17(2,15)16)10(14)11-7-13/h3-6H,1-2H3
InChIKeyJQOJUEYCYRHZGX-UHFFFAOYSA-N
MW254.27 g/mol
LogP1.22
Rot. Bonds2

About 1-(4-methylphenyl)-1-methylsulfonyl-3-(oxomethylidene)urea

1-(4-methylphenyl)-1-methylsulfonyl-3-(oxomethylidene)urea (PubChem CID 5010172) has the molecular formula C10H10N2O4S and a molecular weight of 254.27 g/mol. Its IUPAC name is 1-(4-methylphenyl)-1-methylsulfonyl-3-(oxomethylidene)urea.

Molecular Properties

Compound Name1-(4-methylphenyl)-1-methylsulfonyl-3-(oxomethylidene)urea
PubChem CID5010172
Molecular FormulaC10H10N2O4S
Molecular Weight254.27 g/mol
Exact Mass254.04
IUPAC Name1-(4-methylphenyl)-1-methylsulfonyl-3-(oxomethylidene)urea
SMILESCc1ccc(N(C(=O)N=C=O)S(C)(=O)=O)cc1
InChIInChI=1S/C10H10N2O4S/c1-8-3-5-9(6-4-8)12(17(2,15)16)10(14)11-7-13/h3-6H,1-2H3
InChIKeyJQOJUEYCYRHZGX-UHFFFAOYSA-N
XLogP1.22
TPSA83.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(4-methylphenyl)-1-methylsulfonyl-3-(oxomethylidene)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-1-methylsulfonyl-3-(oxomethylidene)urea?
The IUPAC name of 1-(4-methylphenyl)-1-methylsulfonyl-3-(oxomethylidene)urea (CID 5010172) is 1-(4-methylphenyl)-1-methylsulfonyl-3-(oxomethylidene)urea.
What is the SMILES notation for 1-(4-methylphenyl)-1-methylsulfonyl-3-(oxomethylidene)urea?
The canonical SMILES for 1-(4-methylphenyl)-1-methylsulfonyl-3-(oxomethylidene)urea is Cc1ccc(N(C(=O)N=C=O)S(C)(=O)=O)cc1.
What is the InChIKey of 1-(4-methylphenyl)-1-methylsulfonyl-3-(oxomethylidene)urea?
The InChIKey is JQOJUEYCYRHZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4S/c1-8-3-5-9(6-4-8)12(17(2,15)16)10(14)11-7-13/h3-6H,1-2H3.
What are the key properties of 1-(4-methylphenyl)-1-methylsulfonyl-3-(oxomethylidene)urea?
1-(4-methylphenyl)-1-methylsulfonyl-3-(oxomethylidene)urea has a molecular weight of 254.27 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-1-methylsulfonyl-3-(oxomethylidene)urea is sourced from PubChem (CID 5010172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).