phenyl-(4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)methanone

C17H14N2OS — CID 71732586

IUPACphenyl-(4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)methanone
SMILESO=C(C1=CNC(=S)NC1c1ccccc1)c1ccccc1
InChIInChI=1S/C17H14N2OS/c20-16(13-9-5-2-6-10-13)14-11-18-17(21)19-15(14)12-7-3-1-4-8-12/h1-11,15H,(H2,18,19,21)
InChIKeyRPEHXCJIWISJJR-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.97
Rot. Bonds3

About phenyl-(4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)methanone

phenyl-(4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)methanone (PubChem CID 71732586) has the molecular formula C17H14N2OS and a molecular weight of 294.38 g/mol. Its IUPAC name is phenyl-(4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)methanone.

Molecular Properties

Compound Namephenyl-(4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)methanone
PubChem CID71732586
Molecular FormulaC17H14N2OS
Molecular Weight294.38 g/mol
Exact Mass294.08
IUPAC Namephenyl-(4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)methanone
SMILESO=C(C1=CNC(=S)NC1c1ccccc1)c1ccccc1
InChIInChI=1S/C17H14N2OS/c20-16(13-9-5-2-6-10-13)14-11-18-17(21)19-15(14)12-7-3-1-4-8-12/h1-11,15H,(H2,18,19,21)
InChIKeyRPEHXCJIWISJJR-UHFFFAOYSA-N
XLogP2.97
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl-(4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)methanone?
The IUPAC name of phenyl-(4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)methanone (CID 71732586) is phenyl-(4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)methanone.
What is the SMILES notation for phenyl-(4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)methanone?
The canonical SMILES for phenyl-(4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)methanone is O=C(C1=CNC(=S)NC1c1ccccc1)c1ccccc1.
What is the InChIKey of phenyl-(4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)methanone?
The InChIKey is RPEHXCJIWISJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2OS/c20-16(13-9-5-2-6-10-13)14-11-18-17(21)19-15(14)12-7-3-1-4-8-12/h1-11,15H,(H2,18,19,21).
What are the key properties of phenyl-(4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)methanone?
phenyl-(4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)methanone has a molecular weight of 294.38 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-(4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)methanone is sourced from PubChem (CID 71732586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).