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

C18H22N2O3S — CID 24677665

IUPAC1-methyl-3-(3-methylphenyl)-1-[1-(4-methylsulfonylphenyl)ethyl]urea
SMILESCc1cccc(NC(=O)N(C)C(C)c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C18H22N2O3S/c1-13-6-5-7-16(12-13)19-18(21)20(3)14(2)15-8-10-17(11-9-15)24(4,22)23/h5-12,14H,1-4H3,(H,19,21)
InChIKeyJPZDXROFXXJTSZ-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.62
Rot. Bonds4

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

1-methyl-3-(3-methylphenyl)-1-[1-(4-methylsulfonylphenyl)ethyl]urea (PubChem CID 24677665) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 1-methyl-3-(3-methylphenyl)-1-[1-(4-methylsulfonylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-methyl-3-(3-methylphenyl)-1-[1-(4-methylsulfonylphenyl)ethyl]urea
PubChem CID24677665
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name1-methyl-3-(3-methylphenyl)-1-[1-(4-methylsulfonylphenyl)ethyl]urea
SMILESCc1cccc(NC(=O)N(C)C(C)c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C18H22N2O3S/c1-13-6-5-7-16(12-13)19-18(21)20(3)14(2)15-8-10-17(11-9-15)24(4,22)23/h5-12,14H,1-4H3,(H,19,21)
InChIKeyJPZDXROFXXJTSZ-UHFFFAOYSA-N
XLogP3.62
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-3-(4-methylsulfonylphenyl)-1-[1-(4-sulfamoylphenyl)ethyl]urea
CID 55695530
1-methyl-3-[2-(3-methylphenoxy)ethyl]-1-[(1S)-1-(4-methylsulfonylphenyl)ethyl]urea
CID 38213707
1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridin-2-ylurea
CID 71940347
1-(4-aminobutan-2-yl)-1-methyl-3-(3-methylphenyl)urea
CID 55174910
3-benzyl-1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 134040552
1-(3-methylphenyl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea
CID 133216656
N-methyl-4-methylsulfonyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 42945819
1-methyl-3-(3-methyl-4-nitrophenyl)-1-[1-(4-methylphenyl)ethyl]urea
CID 112840146
N-(3-chlorophenyl)-3-[methyl-[(1R)-1-(4-methylsulfonylphenyl)ethyl]amino]propanamide
CID 34213478
N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 75870184
2-methyl-N-(3-methylphenyl)-5-methylsulfonylbenzamide
CID 9341567
3-[1-(4-ethylphenyl)ethyl]-1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 119032263

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(3-methylphenyl)-1-[1-(4-methylsulfonylphenyl)ethyl]urea?
The IUPAC name of 1-methyl-3-(3-methylphenyl)-1-[1-(4-methylsulfonylphenyl)ethyl]urea (CID 24677665) is 1-methyl-3-(3-methylphenyl)-1-[1-(4-methylsulfonylphenyl)ethyl]urea.
What is the SMILES notation for 1-methyl-3-(3-methylphenyl)-1-[1-(4-methylsulfonylphenyl)ethyl]urea?
The canonical SMILES for 1-methyl-3-(3-methylphenyl)-1-[1-(4-methylsulfonylphenyl)ethyl]urea is Cc1cccc(NC(=O)N(C)C(C)c2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of 1-methyl-3-(3-methylphenyl)-1-[1-(4-methylsulfonylphenyl)ethyl]urea?
The InChIKey is JPZDXROFXXJTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-13-6-5-7-16(12-13)19-18(21)20(3)14(2)15-8-10-17(11-9-15)24(4,22)23/h5-12,14H,1-4H3,(H,19,21).
What are the key properties of 1-methyl-3-(3-methylphenyl)-1-[1-(4-methylsulfonylphenyl)ethyl]urea?
1-methyl-3-(3-methylphenyl)-1-[1-(4-methylsulfonylphenyl)ethyl]urea has a molecular weight of 346.45 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3-methylphenyl)-1-[1-(4-methylsulfonylphenyl)ethyl]urea is sourced from PubChem (CID 24677665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).