1-[2-methyl-3-(4-methylphenyl)sulfanylpropyl]-3-phenylurea

C18H22N2OS — CID 3594494

IUPAC1-[2-methyl-3-(4-methylphenyl)sulfanylpropyl]-3-phenylurea
SMILESCc1ccc(SCC(C)CNC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C18H22N2OS/c1-14-8-10-17(11-9-14)22-13-15(2)12-19-18(21)20-16-6-4-3-5-7-16/h3-11,15H,12-13H2,1-2H3,(H2,19,20,21)
InChIKeyZYECZBCXEUJQHY-UHFFFAOYSA-N
MW314.45 g/mol
LogP4.54
Rot. Bonds6

About 1-[2-methyl-3-(4-methylphenyl)sulfanylpropyl]-3-phenylurea

1-[2-methyl-3-(4-methylphenyl)sulfanylpropyl]-3-phenylurea (PubChem CID 3594494) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is 1-[2-methyl-3-(4-methylphenyl)sulfanylpropyl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-methyl-3-(4-methylphenyl)sulfanylpropyl]-3-phenylurea
PubChem CID3594494
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name1-[2-methyl-3-(4-methylphenyl)sulfanylpropyl]-3-phenylurea
SMILESCc1ccc(SCC(C)CNC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C18H22N2OS/c1-14-8-10-17(11-9-14)22-13-15(2)12-19-18(21)20-16-6-4-3-5-7-16/h3-11,15H,12-13H2,1-2H3,(H2,19,20,21)
InChIKeyZYECZBCXEUJQHY-UHFFFAOYSA-N
XLogP4.54
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[2-methyl-3-(4-methylphenyl)sulfanylpropyl]-3-phenylurea 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-[2-methyl-3-(4-methylphenyl)sulfanylpropyl]-3-phenylurea?
The IUPAC name of 1-[2-methyl-3-(4-methylphenyl)sulfanylpropyl]-3-phenylurea (CID 3594494) is 1-[2-methyl-3-(4-methylphenyl)sulfanylpropyl]-3-phenylurea.
What is the SMILES notation for 1-[2-methyl-3-(4-methylphenyl)sulfanylpropyl]-3-phenylurea?
The canonical SMILES for 1-[2-methyl-3-(4-methylphenyl)sulfanylpropyl]-3-phenylurea is Cc1ccc(SCC(C)CNC(=O)Nc2ccccc2)cc1.
What is the InChIKey of 1-[2-methyl-3-(4-methylphenyl)sulfanylpropyl]-3-phenylurea?
The InChIKey is ZYECZBCXEUJQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-14-8-10-17(11-9-14)22-13-15(2)12-19-18(21)20-16-6-4-3-5-7-16/h3-11,15H,12-13H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[2-methyl-3-(4-methylphenyl)sulfanylpropyl]-3-phenylurea?
1-[2-methyl-3-(4-methylphenyl)sulfanylpropyl]-3-phenylurea has a molecular weight of 314.45 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-3-(4-methylphenyl)sulfanylpropyl]-3-phenylurea is sourced from PubChem (CID 3594494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).