1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,4-dimethylphenyl)urea

C17H19ClN2OS — CID 3653715

IUPAC1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,4-dimethylphenyl)urea
SMILESCc1ccc(NC(=O)NCCSc2ccc(Cl)cc2)cc1C
InChIInChI=1S/C17H19ClN2OS/c1-12-3-6-15(11-13(12)2)20-17(21)19-9-10-22-16-7-4-14(18)5-8-16/h3-8,11H,9-10H2,1-2H3,(H2,19,20,21)
InChIKeyNAENPZNYVNQGNF-UHFFFAOYSA-N
MW334.87 g/mol
LogP4.87
Rot. Bonds5

About 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,4-dimethylphenyl)urea

1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,4-dimethylphenyl)urea (PubChem CID 3653715) has the molecular formula C17H19ClN2OS and a molecular weight of 334.87 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,4-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,4-dimethylphenyl)urea
PubChem CID3653715
Molecular FormulaC17H19ClN2OS
Molecular Weight334.87 g/mol
Exact Mass334.09
IUPAC Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,4-dimethylphenyl)urea
SMILESCc1ccc(NC(=O)NCCSc2ccc(Cl)cc2)cc1C
InChIInChI=1S/C17H19ClN2OS/c1-12-3-6-15(11-13(12)2)20-17(21)19-9-10-22-16-7-4-14(18)5-8-16/h3-8,11H,9-10H2,1-2H3,(H2,19,20,21)
InChIKeyNAENPZNYVNQGNF-UHFFFAOYSA-N
XLogP4.87
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.87
LogP ≤ 54.87
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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Related Compounds

1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,4-dichlorophenyl)urea
CID 2172172
1-(4-chlorophenyl)-3-(3,4-dimethylphenyl)urea
CID 769283
1-(2-chloroethyl)-3-(3,4-dimethylphenyl)urea
CID 10105129
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)urea
CID 27871847
1-(3,4-dimethylphenyl)-3-(2-methoxyethyl)urea
CID 47135210
1-[2-(3-chlorophenoxy)ethyl]-3-(3,4-dimethylphenyl)urea
CID 112970797
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(4-hydroxy-2-methylpentyl)urea
CID 111454087
3-(4-chlorophenyl)sulfanyl-N-(4-methyl-3-sulfamoylphenyl)propanamide
CID 9140977
1-[2-(3,4-dimethylphenoxy)ethyl]-3-(3,4-dimethylphenyl)urea
CID 112974155
1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(4-methyl-3-nitrophenyl)urea
CID 52590808
2-amino-N-[2-(4-chlorophenyl)sulfanylethyl]propanamide
CID 119272218
1-[(2-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)urea
CID 47192222

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,4-dimethylphenyl)urea?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,4-dimethylphenyl)urea (CID 3653715) is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,4-dimethylphenyl)urea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,4-dimethylphenyl)urea?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,4-dimethylphenyl)urea is Cc1ccc(NC(=O)NCCSc2ccc(Cl)cc2)cc1C.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,4-dimethylphenyl)urea?
The InChIKey is NAENPZNYVNQGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2OS/c1-12-3-6-15(11-13(12)2)20-17(21)19-9-10-22-16-7-4-14(18)5-8-16/h3-8,11H,9-10H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,4-dimethylphenyl)urea?
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,4-dimethylphenyl)urea has a molecular weight of 334.87 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,4-dimethylphenyl)urea is sourced from PubChem (CID 3653715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).