1-[3-(2-diphenylphosphanylethylsulfanyl)phenyl]-3-phenylurea

C27H25N2OPS — CID 102144687

IUPAC1-[3-(2-diphenylphosphanylethylsulfanyl)phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1cccc(SCCP(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C27H25N2OPS/c30-27(28-22-11-4-1-5-12-22)29-23-13-10-18-26(21-23)32-20-19-31(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-18,21H,19-20H2,(H2,28,29,30)
InChIKeyHYZOHPYDCTVOGM-UHFFFAOYSA-N
MW456.55 g/mol
LogP6.56
Rot. Bonds8

About 1-[3-(2-diphenylphosphanylethylsulfanyl)phenyl]-3-phenylurea

1-[3-(2-diphenylphosphanylethylsulfanyl)phenyl]-3-phenylurea (PubChem CID 102144687) has the molecular formula C27H25N2OPS and a molecular weight of 456.55 g/mol. Its IUPAC name is 1-[3-(2-diphenylphosphanylethylsulfanyl)phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-(2-diphenylphosphanylethylsulfanyl)phenyl]-3-phenylurea
PubChem CID102144687
Molecular FormulaC27H25N2OPS
Molecular Weight456.55 g/mol
Exact Mass456.14
IUPAC Name1-[3-(2-diphenylphosphanylethylsulfanyl)phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1cccc(SCCP(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C27H25N2OPS/c30-27(28-22-11-4-1-5-12-22)29-23-13-10-18-26(21-23)32-20-19-31(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-18,21H,19-20H2,(H2,28,29,30)
InChIKeyHYZOHPYDCTVOGM-UHFFFAOYSA-N
XLogP6.56
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(2-diphenylphosphanylethylsulfanyl)phenyl]urea
CID 102522110
2-N,6-N-bis[4-(2-diphenylphosphanylethylsulfanyl)phenyl]pyridine-2,6-dicarboxamide
CID 102482937
1-(3-diphenylphosphanylphenyl)-3-phenylurea
CID 71413565
N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-3,3-dimethylbutanamide
CID 18907338
1-(2,2-diphenylethyl)-3-(3-methylsulfanylphenyl)urea
CID 3807651
N-(3-phenacylsulfanylphenyl)acetamide
CID 19299397
N-(3-methylphenyl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylacetamide
CID 19712480
1-[3-(aminomethyl)phenyl]-3-phenylurea;hydrochloride
CID 47003161
1-(2-diphenylphosphanylethyl)-3-phenylthiourea
CID 10855156
N-phenyl-2-[4-(phenylcarbamoylamino)phenyl]sulfanylacetamide
CID 19712455
2,2-diphenyl-N-[3-(phenylcarbamoylamino)phenyl]acetamide
CID 18293083
1-benzyl-3-(3-methylsulfanylphenyl)urea
CID 2822822

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-diphenylphosphanylethylsulfanyl)phenyl]-3-phenylurea?
The IUPAC name of 1-[3-(2-diphenylphosphanylethylsulfanyl)phenyl]-3-phenylurea (CID 102144687) is 1-[3-(2-diphenylphosphanylethylsulfanyl)phenyl]-3-phenylurea.
What is the SMILES notation for 1-[3-(2-diphenylphosphanylethylsulfanyl)phenyl]-3-phenylurea?
The canonical SMILES for 1-[3-(2-diphenylphosphanylethylsulfanyl)phenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1cccc(SCCP(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 1-[3-(2-diphenylphosphanylethylsulfanyl)phenyl]-3-phenylurea?
The InChIKey is HYZOHPYDCTVOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N2OPS/c30-27(28-22-11-4-1-5-12-22)29-23-13-10-18-26(21-23)32-20-19-31(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-18,21H,19-20H2,(H2,28,29,30).
What are the key properties of 1-[3-(2-diphenylphosphanylethylsulfanyl)phenyl]-3-phenylurea?
1-[3-(2-diphenylphosphanylethylsulfanyl)phenyl]-3-phenylurea has a molecular weight of 456.55 g/mol, XLogP of 6.56, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-diphenylphosphanylethylsulfanyl)phenyl]-3-phenylurea is sourced from PubChem (CID 102144687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).