phenyl-[4-phenyl-1-(1-phenylethylideneamino)-2-sulfanylidenepyrimidin-5-yl]methanone

C25H19N3OS — CID 72729258

IUPACphenyl-[4-phenyl-1-(1-phenylethylideneamino)-2-sulfanylidenepyrimidin-5-yl]methanone
SMILESCC(=Nn1cc(C(=O)c2ccccc2)c(-c2ccccc2)nc1=S)c1ccccc1
InChIInChI=1S/C25H19N3OS/c1-18(19-11-5-2-6-12-19)27-28-17-22(24(29)21-15-9-4-10-16-21)23(26-25(28)30)20-13-7-3-8-14-20/h2-17H,1H3
InChIKeyXORJHIBRJIBIOX-UHFFFAOYSA-N
MW409.51 g/mol
LogP5.78
Rot. Bonds5

About phenyl-[4-phenyl-1-(1-phenylethylideneamino)-2-sulfanylidenepyrimidin-5-yl]methanone

phenyl-[4-phenyl-1-(1-phenylethylideneamino)-2-sulfanylidenepyrimidin-5-yl]methanone (PubChem CID 72729258) has the molecular formula C25H19N3OS and a molecular weight of 409.51 g/mol. Its IUPAC name is phenyl-[4-phenyl-1-(1-phenylethylideneamino)-2-sulfanylidenepyrimidin-5-yl]methanone.

Molecular Properties

Compound Namephenyl-[4-phenyl-1-(1-phenylethylideneamino)-2-sulfanylidenepyrimidin-5-yl]methanone
PubChem CID72729258
Molecular FormulaC25H19N3OS
Molecular Weight409.51 g/mol
Exact Mass409.12
IUPAC Namephenyl-[4-phenyl-1-(1-phenylethylideneamino)-2-sulfanylidenepyrimidin-5-yl]methanone
SMILESCC(=Nn1cc(C(=O)c2ccccc2)c(-c2ccccc2)nc1=S)c1ccccc1
InChIInChI=1S/C25H19N3OS/c1-18(19-11-5-2-6-12-19)27-28-17-22(24(29)21-15-9-4-10-16-21)23(26-25(28)30)20-13-7-3-8-14-20/h2-17H,1H3
InChIKeyXORJHIBRJIBIOX-UHFFFAOYSA-N
XLogP5.78
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.51
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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diphenylmethanone;ethane
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Frequently Asked Questions

What is the IUPAC name of phenyl-[4-phenyl-1-(1-phenylethylideneamino)-2-sulfanylidenepyrimidin-5-yl]methanone?
The IUPAC name of phenyl-[4-phenyl-1-(1-phenylethylideneamino)-2-sulfanylidenepyrimidin-5-yl]methanone (CID 72729258) is phenyl-[4-phenyl-1-(1-phenylethylideneamino)-2-sulfanylidenepyrimidin-5-yl]methanone.
What is the SMILES notation for phenyl-[4-phenyl-1-(1-phenylethylideneamino)-2-sulfanylidenepyrimidin-5-yl]methanone?
The canonical SMILES for phenyl-[4-phenyl-1-(1-phenylethylideneamino)-2-sulfanylidenepyrimidin-5-yl]methanone is CC(=Nn1cc(C(=O)c2ccccc2)c(-c2ccccc2)nc1=S)c1ccccc1.
What is the InChIKey of phenyl-[4-phenyl-1-(1-phenylethylideneamino)-2-sulfanylidenepyrimidin-5-yl]methanone?
The InChIKey is XORJHIBRJIBIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3OS/c1-18(19-11-5-2-6-12-19)27-28-17-22(24(29)21-15-9-4-10-16-21)23(26-25(28)30)20-13-7-3-8-14-20/h2-17H,1H3.
What are the key properties of phenyl-[4-phenyl-1-(1-phenylethylideneamino)-2-sulfanylidenepyrimidin-5-yl]methanone?
phenyl-[4-phenyl-1-(1-phenylethylideneamino)-2-sulfanylidenepyrimidin-5-yl]methanone has a molecular weight of 409.51 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[4-phenyl-1-(1-phenylethylideneamino)-2-sulfanylidenepyrimidin-5-yl]methanone is sourced from PubChem (CID 72729258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).