1-ethyl-3-[(4-methylphenyl)-(3-methylsulfonylphenyl)methyl]urea

C18H22N2O3S — CID 71994424

IUPAC1-ethyl-3-[(4-methylphenyl)-(3-methylsulfonylphenyl)methyl]urea
SMILESCCNC(=O)NC(c1ccc(C)cc1)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C18H22N2O3S/c1-4-19-18(21)20-17(14-10-8-13(2)9-11-14)15-6-5-7-16(12-15)24(3,22)23/h5-12,17H,4H2,1-3H3,(H2,19,20,21)
InChIKeyIJCFEJNVBOUJFZ-UHFFFAOYSA-N
MW346.45 g/mol
LogP2.81
Rot. Bonds5

About 1-ethyl-3-[(4-methylphenyl)-(3-methylsulfonylphenyl)methyl]urea

1-ethyl-3-[(4-methylphenyl)-(3-methylsulfonylphenyl)methyl]urea (PubChem CID 71994424) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 1-ethyl-3-[(4-methylphenyl)-(3-methylsulfonylphenyl)methyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[(4-methylphenyl)-(3-methylsulfonylphenyl)methyl]urea
PubChem CID71994424
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name1-ethyl-3-[(4-methylphenyl)-(3-methylsulfonylphenyl)methyl]urea
SMILESCCNC(=O)NC(c1ccc(C)cc1)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C18H22N2O3S/c1-4-19-18(21)20-17(14-10-8-13(2)9-11-14)15-6-5-7-16(12-15)24(3,22)23/h5-12,17H,4H2,1-3H3,(H2,19,20,21)
InChIKeyIJCFEJNVBOUJFZ-UHFFFAOYSA-N
XLogP2.81
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(4-methylphenyl)-(3-methylsulfonylphenyl)methyl]urea?
The IUPAC name of 1-ethyl-3-[(4-methylphenyl)-(3-methylsulfonylphenyl)methyl]urea (CID 71994424) is 1-ethyl-3-[(4-methylphenyl)-(3-methylsulfonylphenyl)methyl]urea.
What is the SMILES notation for 1-ethyl-3-[(4-methylphenyl)-(3-methylsulfonylphenyl)methyl]urea?
The canonical SMILES for 1-ethyl-3-[(4-methylphenyl)-(3-methylsulfonylphenyl)methyl]urea is CCNC(=O)NC(c1ccc(C)cc1)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 1-ethyl-3-[(4-methylphenyl)-(3-methylsulfonylphenyl)methyl]urea?
The InChIKey is IJCFEJNVBOUJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-4-19-18(21)20-17(14-10-8-13(2)9-11-14)15-6-5-7-16(12-15)24(3,22)23/h5-12,17H,4H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-[(4-methylphenyl)-(3-methylsulfonylphenyl)methyl]urea?
1-ethyl-3-[(4-methylphenyl)-(3-methylsulfonylphenyl)methyl]urea has a molecular weight of 346.45 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(4-methylphenyl)-(3-methylsulfonylphenyl)methyl]urea is sourced from PubChem (CID 71994424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).