1-(3-chlorophenyl)-3-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]urea

C16H16Cl2N2OS — CID 126413305

IUPAC1-(3-chlorophenyl)-3-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]urea
SMILESO=C(NCCSCc1ccc(Cl)cc1)Nc1cccc(Cl)c1
InChIInChI=1S/C16H16Cl2N2OS/c17-13-6-4-12(5-7-13)11-22-9-8-19-16(21)20-15-3-1-2-14(18)10-15/h1-7,10H,8-9,11H2,(H2,19,20,21)
InChIKeyFJMXQSZZASIRNQ-UHFFFAOYSA-N
MW355.29 g/mol
LogP5.05
Rot. Bonds6

About 1-(3-chlorophenyl)-3-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]urea

1-(3-chlorophenyl)-3-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]urea (PubChem CID 126413305) has the molecular formula C16H16Cl2N2OS and a molecular weight of 355.29 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]urea
PubChem CID126413305
Molecular FormulaC16H16Cl2N2OS
Molecular Weight355.29 g/mol
Exact Mass354.04
IUPAC Name1-(3-chlorophenyl)-3-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]urea
SMILESO=C(NCCSCc1ccc(Cl)cc1)Nc1cccc(Cl)c1
InChIInChI=1S/C16H16Cl2N2OS/c17-13-6-4-12(5-7-13)11-22-9-8-19-16(21)20-15-3-1-2-14(18)10-15/h1-7,10H,8-9,11H2,(H2,19,20,21)
InChIKeyFJMXQSZZASIRNQ-UHFFFAOYSA-N
XLogP5.05
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.29
LogP ≤ 55.05
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

3-chloro-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]aniline
CID 114791927
methyl 3-[2-[(4-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate
CID 100588812
1-(2-benzylsulfanylethyl)-3-(3,4-dichlorophenyl)urea
CID 100569621
1-(2-tert-butylsulfanylethyl)-3-(3-chlorophenyl)urea
CID 3884756
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2,6-difluorobenzamide
CID 2741881
1-(3-bromophenyl)-3-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]thiourea
CID 100587644
1-(3-chlorophenyl)-3-undecylurea
CID 4294975
1-(3-chlorophenyl)-3-[2-(4-chlorophenyl)-2-oxoethyl]urea
CID 4789489
4-(benzylsulfanylmethyl)-N-(3-chlorophenyl)benzamide
CID 2271018
6-[(3-chlorophenyl)carbamoylamino]hexanoic acid
CID 13414912
1-(2-azidoethyl)-3-(3-chlorophenyl)urea
CID 61342512
methyl 3-[(3-chlorophenyl)carbamoylamino]propanoate
CID 3440134

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]urea (CID 126413305) is 1-(3-chlorophenyl)-3-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]urea is O=C(NCCSCc1ccc(Cl)cc1)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]urea?
The InChIKey is FJMXQSZZASIRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2OS/c17-13-6-4-12(5-7-13)11-22-9-8-19-16(21)20-15-3-1-2-14(18)10-15/h1-7,10H,8-9,11H2,(H2,19,20,21).
What are the key properties of 1-(3-chlorophenyl)-3-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]urea?
1-(3-chlorophenyl)-3-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]urea has a molecular weight of 355.29 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]urea is sourced from PubChem (CID 126413305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).