1-(2-benzylsulfanylethyl)-3-(3,4-dichlorophenyl)urea

C16H16Cl2N2OS — CID 100569621

IUPAC1-(2-benzylsulfanylethyl)-3-(3,4-dichlorophenyl)urea
SMILESO=C(NCCSCc1ccccc1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H16Cl2N2OS/c17-14-7-6-13(10-15(14)18)20-16(21)19-8-9-22-11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H2,19,20,21)
InChIKeyOSAMERJYXBSYDR-UHFFFAOYSA-N
MW355.29 g/mol
LogP5.05
Rot. Bonds6

About 1-(2-benzylsulfanylethyl)-3-(3,4-dichlorophenyl)urea

1-(2-benzylsulfanylethyl)-3-(3,4-dichlorophenyl)urea (PubChem CID 100569621) has the molecular formula C16H16Cl2N2OS and a molecular weight of 355.29 g/mol. Its IUPAC name is 1-(2-benzylsulfanylethyl)-3-(3,4-dichlorophenyl)urea.

Molecular Properties

Compound Name1-(2-benzylsulfanylethyl)-3-(3,4-dichlorophenyl)urea
PubChem CID100569621
Molecular FormulaC16H16Cl2N2OS
Molecular Weight355.29 g/mol
Exact Mass354.04
IUPAC Name1-(2-benzylsulfanylethyl)-3-(3,4-dichlorophenyl)urea
SMILESO=C(NCCSCc1ccccc1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H16Cl2N2OS/c17-14-7-6-13(10-15(14)18)20-16(21)19-8-9-22-11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H2,19,20,21)
InChIKeyOSAMERJYXBSYDR-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

1-(3-chlorophenyl)-3-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]urea
CID 126413305
1-(3,4-dichlorophenyl)-3-(3,3-diphenylpropyl)urea
CID 3334285
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-(5-chloro-2,4-dimethoxyphenyl)urea
CID 3817217
1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100599339
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,4-dichlorophenyl)urea
CID 2172172
1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(2-methoxyphenyl)urea
CID 100747065
1-(2-benzylsulfanylethyl)-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea
CID 3874272
1-(2-benzylsulfanylethyl)-3-propylurea
CID 94870511
1-(4-bromo-3-chlorophenyl)-3-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]thiourea
CID 100599457
1-(3-chloro-4-methylphenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]urea
CID 5146775

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfanylethyl)-3-(3,4-dichlorophenyl)urea?
The IUPAC name of 1-(2-benzylsulfanylethyl)-3-(3,4-dichlorophenyl)urea (CID 100569621) is 1-(2-benzylsulfanylethyl)-3-(3,4-dichlorophenyl)urea.
What is the SMILES notation for 1-(2-benzylsulfanylethyl)-3-(3,4-dichlorophenyl)urea?
The canonical SMILES for 1-(2-benzylsulfanylethyl)-3-(3,4-dichlorophenyl)urea is O=C(NCCSCc1ccccc1)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(2-benzylsulfanylethyl)-3-(3,4-dichlorophenyl)urea?
The InChIKey is OSAMERJYXBSYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2OS/c17-14-7-6-13(10-15(14)18)20-16(21)19-8-9-22-11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H2,19,20,21).
What are the key properties of 1-(2-benzylsulfanylethyl)-3-(3,4-dichlorophenyl)urea?
1-(2-benzylsulfanylethyl)-3-(3,4-dichlorophenyl)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-(2-benzylsulfanylethyl)-3-(3,4-dichlorophenyl)urea is sourced from PubChem (CID 100569621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).