1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(2-diphenylphosphanylethylsulfanyl)phenyl]urea

C29H23F6N2OPS — CID 102522110

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(2-diphenylphosphanylethylsulfanyl)phenyl]urea
SMILESO=C(Nc1ccc(SCCP(c2ccccc2)c2ccccc2)cc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H23F6N2OPS/c30-28(31,32)20-17-21(29(33,34)35)19-23(18-20)37-27(38)36-22-11-13-26(14-12-22)40-16-15-39(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-14,17-19H,15-16H2,(H2,36,37,38)
InChIKeyJBDSPVISPNBOJE-UHFFFAOYSA-N
MW592.55 g/mol
LogP8.59
Rot. Bonds8

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(2-diphenylphosphanylethylsulfanyl)phenyl]urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(2-diphenylphosphanylethylsulfanyl)phenyl]urea (PubChem CID 102522110) has the molecular formula C29H23F6N2OPS and a molecular weight of 592.55 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(2-diphenylphosphanylethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(2-diphenylphosphanylethylsulfanyl)phenyl]urea
PubChem CID102522110
Molecular FormulaC29H23F6N2OPS
Molecular Weight592.55 g/mol
Exact Mass592.12
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(2-diphenylphosphanylethylsulfanyl)phenyl]urea
SMILESO=C(Nc1ccc(SCCP(c2ccccc2)c2ccccc2)cc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H23F6N2OPS/c30-28(31,32)20-17-21(29(33,34)35)19-23(18-20)37-27(38)36-22-11-13-26(14-12-22)40-16-15-39(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-14,17-19H,15-16H2,(H2,36,37,38)
InChIKeyJBDSPVISPNBOJE-UHFFFAOYSA-N
XLogP8.59
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.55
LogP ≤ 58.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(2-diphenylphosphanylethylsulfanyl)phenyl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(2-diphenylphosphanylethylsulfanyl)phenyl]urea (CID 102522110) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(2-diphenylphosphanylethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(2-diphenylphosphanylethylsulfanyl)phenyl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(2-diphenylphosphanylethylsulfanyl)phenyl]urea is O=C(Nc1ccc(SCCP(c2ccccc2)c2ccccc2)cc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(2-diphenylphosphanylethylsulfanyl)phenyl]urea?
The InChIKey is JBDSPVISPNBOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F6N2OPS/c30-28(31,32)20-17-21(29(33,34)35)19-23(18-20)37-27(38)36-22-11-13-26(14-12-22)40-16-15-39(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-14,17-19H,15-16H2,(H2,36,37,38).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(2-diphenylphosphanylethylsulfanyl)phenyl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(2-diphenylphosphanylethylsulfanyl)phenyl]urea has a molecular weight of 592.55 g/mol, XLogP of 8.59, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(2-diphenylphosphanylethylsulfanyl)phenyl]urea is sourced from PubChem (CID 102522110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).