1-[3-chloro-5-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-hydroxyphenyl]-3-(2-phenylethyl)urea

C29H26Cl2N2O2S — CID 58192640

IUPAC1-[3-chloro-5-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-hydroxyphenyl]-3-(2-phenylethyl)urea
SMILESO=C(NCCc1ccccc1)Nc1cc(Cl)c(O)c(CCc2ccccc2Sc2ccc(Cl)cc2)c1
InChIInChI=1S/C29H26Cl2N2O2S/c30-23-12-14-25(15-13-23)36-27-9-5-4-8-21(27)10-11-22-18-24(19-26(31)28(22)34)33-29(35)32-17-16-20-6-2-1-3-7-20/h1-9,12-15,18-19,34H,10-11,16-17H2,(H2,32,33,35)
InChIKeyUSCAQMPOPULJPE-UHFFFAOYSA-N
MW537.51 g/mol
LogP8.00
Rot. Bonds9

About 1-[3-chloro-5-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-hydroxyphenyl]-3-(2-phenylethyl)urea

1-[3-chloro-5-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-hydroxyphenyl]-3-(2-phenylethyl)urea (PubChem CID 58192640) has the molecular formula C29H26Cl2N2O2S and a molecular weight of 537.51 g/mol. Its IUPAC name is 1-[3-chloro-5-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-hydroxyphenyl]-3-(2-phenylethyl)urea.

Molecular Properties

Compound Name1-[3-chloro-5-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-hydroxyphenyl]-3-(2-phenylethyl)urea
PubChem CID58192640
Molecular FormulaC29H26Cl2N2O2S
Molecular Weight537.51 g/mol
Exact Mass536.11
IUPAC Name1-[3-chloro-5-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-hydroxyphenyl]-3-(2-phenylethyl)urea
SMILESO=C(NCCc1ccccc1)Nc1cc(Cl)c(O)c(CCc2ccccc2Sc2ccc(Cl)cc2)c1
InChIInChI=1S/C29H26Cl2N2O2S/c30-23-12-14-25(15-13-23)36-27-9-5-4-8-21(27)10-11-22-18-24(19-26(31)28(22)34)33-29(35)32-17-16-20-6-2-1-3-7-20/h1-9,12-15,18-19,34H,10-11,16-17H2,(H2,32,33,35)
InChIKeyUSCAQMPOPULJPE-UHFFFAOYSA-N
XLogP8.00
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.51
LogP ≤ 58.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-hydroxyphenyl]-3-(2-phenylethyl)urea?
The IUPAC name of 1-[3-chloro-5-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-hydroxyphenyl]-3-(2-phenylethyl)urea (CID 58192640) is 1-[3-chloro-5-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-hydroxyphenyl]-3-(2-phenylethyl)urea.
What is the SMILES notation for 1-[3-chloro-5-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-hydroxyphenyl]-3-(2-phenylethyl)urea?
The canonical SMILES for 1-[3-chloro-5-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-hydroxyphenyl]-3-(2-phenylethyl)urea is O=C(NCCc1ccccc1)Nc1cc(Cl)c(O)c(CCc2ccccc2Sc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[3-chloro-5-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-hydroxyphenyl]-3-(2-phenylethyl)urea?
The InChIKey is USCAQMPOPULJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2N2O2S/c30-23-12-14-25(15-13-23)36-27-9-5-4-8-21(27)10-11-22-18-24(19-26(31)28(22)34)33-29(35)32-17-16-20-6-2-1-3-7-20/h1-9,12-15,18-19,34H,10-11,16-17H2,(H2,32,33,35).
What are the key properties of 1-[3-chloro-5-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-hydroxyphenyl]-3-(2-phenylethyl)urea?
1-[3-chloro-5-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-hydroxyphenyl]-3-(2-phenylethyl)urea has a molecular weight of 537.51 g/mol, XLogP of 8.00, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-hydroxyphenyl]-3-(2-phenylethyl)urea is sourced from PubChem (CID 58192640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).