1-(4-methylphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]urea

C17H20N2OS — CID 2238727

IUPAC1-(4-methylphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]urea
SMILESCc1ccc(NC(=O)NCCSc2ccc(C)cc2)cc1
InChIInChI=1S/C17H20N2OS/c1-13-3-7-15(8-4-13)19-17(20)18-11-12-21-16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3,(H2,18,19,20)
InChIKeyRHSPMBBIRVTXDK-UHFFFAOYSA-N
MW300.43 g/mol
LogP4.22
Rot. Bonds5

About 1-(4-methylphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]urea

1-(4-methylphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]urea (PubChem CID 2238727) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]urea
PubChem CID2238727
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name1-(4-methylphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]urea
SMILESCc1ccc(NC(=O)NCCSc2ccc(C)cc2)cc1
InChIInChI=1S/C17H20N2OS/c1-13-3-7-15(8-4-13)19-17(20)18-11-12-21-16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3,(H2,18,19,20)
InChIKeyRHSPMBBIRVTXDK-UHFFFAOYSA-N
XLogP4.22
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]urea?
The IUPAC name of 1-(4-methylphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]urea (CID 2238727) is 1-(4-methylphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]urea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]urea?
The canonical SMILES for 1-(4-methylphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]urea is Cc1ccc(NC(=O)NCCSc2ccc(C)cc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]urea?
The InChIKey is RHSPMBBIRVTXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-13-3-7-15(8-4-13)19-17(20)18-11-12-21-16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-(4-methylphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]urea?
1-(4-methylphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]urea has a molecular weight of 300.43 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]urea is sourced from PubChem (CID 2238727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).