1-(4-methylphenyl)sulfonyl-3-prop-2-enylurea

C11H14N2O3S — CID 658363

IUPAC1-(4-methylphenyl)sulfonyl-3-prop-2-enylurea
SMILESC=CCNC(=O)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H14N2O3S/c1-3-8-12-11(14)13-17(15,16)10-6-4-9(2)5-7-10/h3-7H,1,8H2,2H3,(H2,12,13,14)
InChIKeyJKSLHSQGBONPCN-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.17
Rot. Bonds4

About 1-(4-methylphenyl)sulfonyl-3-prop-2-enylurea

1-(4-methylphenyl)sulfonyl-3-prop-2-enylurea (PubChem CID 658363) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3-prop-2-enylurea.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3-prop-2-enylurea
PubChem CID658363
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name1-(4-methylphenyl)sulfonyl-3-prop-2-enylurea
SMILESC=CCNC(=O)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H14N2O3S/c1-3-8-12-11(14)13-17(15,16)10-6-4-9(2)5-7-10/h3-7H,1,8H2,2H3,(H2,12,13,14)
InChIKeyJKSLHSQGBONPCN-UHFFFAOYSA-N
XLogP1.17
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-3-prop-2-enylurea?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3-prop-2-enylurea (CID 658363) is 1-(4-methylphenyl)sulfonyl-3-prop-2-enylurea.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3-prop-2-enylurea?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3-prop-2-enylurea is C=CCNC(=O)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3-prop-2-enylurea?
The InChIKey is JKSLHSQGBONPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-3-8-12-11(14)13-17(15,16)10-6-4-9(2)5-7-10/h3-7H,1,8H2,2H3,(H2,12,13,14).
What are the key properties of 1-(4-methylphenyl)sulfonyl-3-prop-2-enylurea?
1-(4-methylphenyl)sulfonyl-3-prop-2-enylurea has a molecular weight of 254.31 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-3-prop-2-enylurea is sourced from PubChem (CID 658363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).