1-(2-methylphenyl)sulfonyl-3-[(4-methylsulfanylphenyl)methyl]urea

C16H18N2O3S2 — CID 25042936

IUPAC1-(2-methylphenyl)sulfonyl-3-[(4-methylsulfanylphenyl)methyl]urea
SMILESCSc1ccc(CNC(=O)NS(=O)(=O)c2ccccc2C)cc1
InChIInChI=1S/C16H18N2O3S2/c1-12-5-3-4-6-15(12)23(20,21)18-16(19)17-11-13-7-9-14(22-2)10-8-13/h3-10H,11H2,1-2H3,(H2,17,18,19)
InChIKeyQFEMOSXEFLSYBN-UHFFFAOYSA-N
MW350.47 g/mol
LogP2.91
Rot. Bonds5

About 1-(2-methylphenyl)sulfonyl-3-[(4-methylsulfanylphenyl)methyl]urea

1-(2-methylphenyl)sulfonyl-3-[(4-methylsulfanylphenyl)methyl]urea (PubChem CID 25042936) has the molecular formula C16H18N2O3S2 and a molecular weight of 350.47 g/mol. Its IUPAC name is 1-(2-methylphenyl)sulfonyl-3-[(4-methylsulfanylphenyl)methyl]urea.

Molecular Properties

Compound Name1-(2-methylphenyl)sulfonyl-3-[(4-methylsulfanylphenyl)methyl]urea
PubChem CID25042936
Molecular FormulaC16H18N2O3S2
Molecular Weight350.47 g/mol
Exact Mass350.08
IUPAC Name1-(2-methylphenyl)sulfonyl-3-[(4-methylsulfanylphenyl)methyl]urea
SMILESCSc1ccc(CNC(=O)NS(=O)(=O)c2ccccc2C)cc1
InChIInChI=1S/C16H18N2O3S2/c1-12-5-3-4-6-15(12)23(20,21)18-16(19)17-11-13-7-9-14(22-2)10-8-13/h3-10H,11H2,1-2H3,(H2,17,18,19)
InChIKeyQFEMOSXEFLSYBN-UHFFFAOYSA-N
XLogP2.91
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-fluorophenyl)methyl]-3-(2-phenylphenyl)sulfonylurea
CID 142661395
(2-methylphenyl)sulfonylurea
CID 20975378
N-[(4-methylsulfanylphenyl)methyl]-2-oxoacetamide
CID 115166260
1-benzyl-3-(2-methyl-6-phenylphenyl)sulfonylurea
CID 139747810
1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(4-methylsulfanylphenyl)methyl]urea
CID 86960098
4-[(2,3-dimethylphenyl)sulfamoyl]-N-[(4-methylsulfanylphenyl)methyl]benzamide
CID 60574259
N-[(4-methylsulfanylphenyl)methyl]-2-methylsulfonylaniline
CID 43724594
1-(5-hydroxy-4,4-dimethylpentyl)-3-[(4-methylsulfanylphenyl)methyl]urea
CID 111505269
1-benzyl-3-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]urea
CID 97417039
cyclobutane;(2-methylphenyl)sulfonylurea
CID 20975377
1-benzyl-3-(6-methyl-2-oxochromen-7-yl)sulfonylurea
CID 46175228
2-methoxy-N-[[4-[[(2-methylphenyl)sulfonylamino]methyl]phenyl]methyl]benzamide
CID 155516846

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)sulfonyl-3-[(4-methylsulfanylphenyl)methyl]urea?
The IUPAC name of 1-(2-methylphenyl)sulfonyl-3-[(4-methylsulfanylphenyl)methyl]urea (CID 25042936) is 1-(2-methylphenyl)sulfonyl-3-[(4-methylsulfanylphenyl)methyl]urea.
What is the SMILES notation for 1-(2-methylphenyl)sulfonyl-3-[(4-methylsulfanylphenyl)methyl]urea?
The canonical SMILES for 1-(2-methylphenyl)sulfonyl-3-[(4-methylsulfanylphenyl)methyl]urea is CSc1ccc(CNC(=O)NS(=O)(=O)c2ccccc2C)cc1.
What is the InChIKey of 1-(2-methylphenyl)sulfonyl-3-[(4-methylsulfanylphenyl)methyl]urea?
The InChIKey is QFEMOSXEFLSYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S2/c1-12-5-3-4-6-15(12)23(20,21)18-16(19)17-11-13-7-9-14(22-2)10-8-13/h3-10H,11H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-(2-methylphenyl)sulfonyl-3-[(4-methylsulfanylphenyl)methyl]urea?
1-(2-methylphenyl)sulfonyl-3-[(4-methylsulfanylphenyl)methyl]urea has a molecular weight of 350.47 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)sulfonyl-3-[(4-methylsulfanylphenyl)methyl]urea is sourced from PubChem (CID 25042936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).