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

C15H13Cl3N2OS — CID 2172172

IUPAC1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,4-dichlorophenyl)urea
SMILESO=C(NCCSc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H13Cl3N2OS/c16-10-1-4-12(5-2-10)22-8-7-19-15(21)20-11-3-6-13(17)14(18)9-11/h1-6,9H,7-8H2,(H2,19,20,21)
InChIKeyFLQAPDUMMGXSLX-UHFFFAOYSA-N
MW375.71 g/mol
LogP5.56
Rot. Bonds5

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

1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,4-dichlorophenyl)urea (PubChem CID 2172172) has the molecular formula C15H13Cl3N2OS and a molecular weight of 375.71 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,4-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,4-dichlorophenyl)urea
PubChem CID2172172
Molecular FormulaC15H13Cl3N2OS
Molecular Weight375.71 g/mol
Exact Mass373.98
IUPAC Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,4-dichlorophenyl)urea
SMILESO=C(NCCSc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H13Cl3N2OS/c16-10-1-4-12(5-2-10)22-8-7-19-15(21)20-11-3-6-13(17)14(18)9-11/h1-6,9H,7-8H2,(H2,19,20,21)
InChIKeyFLQAPDUMMGXSLX-UHFFFAOYSA-N
XLogP5.56
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.71
LogP ≤ 55.56
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-dimethylphenyl)urea
CID 3653715
1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(3,4-dichlorophenyl)urea
CID 5058213
1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)carbamoylamino]butyl]urea
CID 15270622
1-(3,4-dichlorophenyl)-3-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]urea
CID 4159166
1-(2-benzylsulfanylethyl)-3-(3,4-dichlorophenyl)urea
CID 100569621
1-(3,4-dichlorophenyl)-3-(3,3-diphenylpropyl)urea
CID 3334285
methyl 3-[(3,4-dichlorophenyl)carbamoylamino]propanoate
CID 3810392
5-[(3,4-dichlorophenyl)carbamoylamino]pentanoic acid
CID 4083960
4-[2-(3,4-dichlorophenyl)sulfanylethylcarbamothioylamino]benzamide
CID 18416526
1-(3-chloro-4-fluorophenyl)-3-(2-hydroxyethyl)urea
CID 47238015
4-[(3,4-dichlorophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107835081
1-(3,4-dichlorophenyl)-3-(3-propan-2-yloxypropyl)urea
CID 5202458

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,4-dichlorophenyl)urea?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,4-dichlorophenyl)urea (CID 2172172) is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,4-dichlorophenyl)urea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,4-dichlorophenyl)urea?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,4-dichlorophenyl)urea is O=C(NCCSc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,4-dichlorophenyl)urea?
The InChIKey is FLQAPDUMMGXSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl3N2OS/c16-10-1-4-12(5-2-10)22-8-7-19-15(21)20-11-3-6-13(17)14(18)9-11/h1-6,9H,7-8H2,(H2,19,20,21).
What are the key properties of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,4-dichlorophenyl)urea?
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,4-dichlorophenyl)urea has a molecular weight of 375.71 g/mol, XLogP of 5.56, 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-dichlorophenyl)urea is sourced from PubChem (CID 2172172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).