1-benzyl-3-(4-methylsulfanylphenyl)urea

C15H16N2OS — CID 2822858

IUPAC1-benzyl-3-(4-methylsulfanylphenyl)urea
SMILESCSc1ccc(NC(=O)NCc2ccccc2)cc1
InChIInChI=1S/C15H16N2OS/c1-19-14-9-7-13(8-10-14)17-15(18)16-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H2,16,17,18)
InChIKeyKJFOLCSJVATYCS-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.73
Rot. Bonds4

About 1-benzyl-3-(4-methylsulfanylphenyl)urea

1-benzyl-3-(4-methylsulfanylphenyl)urea (PubChem CID 2822858) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is 1-benzyl-3-(4-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-benzyl-3-(4-methylsulfanylphenyl)urea
PubChem CID2822858
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name1-benzyl-3-(4-methylsulfanylphenyl)urea
SMILESCSc1ccc(NC(=O)NCc2ccccc2)cc1
InChIInChI=1S/C15H16N2OS/c1-19-14-9-7-13(8-10-14)17-15(18)16-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H2,16,17,18)
InChIKeyKJFOLCSJVATYCS-UHFFFAOYSA-N
XLogP3.73
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-methylsulfanylphenyl)urea?
The IUPAC name of 1-benzyl-3-(4-methylsulfanylphenyl)urea (CID 2822858) is 1-benzyl-3-(4-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-benzyl-3-(4-methylsulfanylphenyl)urea?
The canonical SMILES for 1-benzyl-3-(4-methylsulfanylphenyl)urea is CSc1ccc(NC(=O)NCc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-3-(4-methylsulfanylphenyl)urea?
The InChIKey is KJFOLCSJVATYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-19-14-9-7-13(8-10-14)17-15(18)16-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H2,16,17,18).
What are the key properties of 1-benzyl-3-(4-methylsulfanylphenyl)urea?
1-benzyl-3-(4-methylsulfanylphenyl)urea has a molecular weight of 272.37 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-methylsulfanylphenyl)urea is sourced from PubChem (CID 2822858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).