2-phenacylsulfanyl-6-phenyl-1,3-diazinan-4-one

C18H18N2O2S — CID 78208401

IUPAC2-phenacylsulfanyl-6-phenyl-1,3-diazinan-4-one
SMILESO=C1CC(c2ccccc2)NC(SCC(=O)c2ccccc2)N1
InChIInChI=1S/C18H18N2O2S/c21-16(14-9-5-2-6-10-14)12-23-18-19-15(11-17(22)20-18)13-7-3-1-4-8-13/h1-10,15,18-19H,11-12H2,(H,20,22)
InChIKeyASILOLGFHGBTJB-UHFFFAOYSA-N
MW326.42 g/mol
LogP2.74
Rot. Bonds5

About 2-phenacylsulfanyl-6-phenyl-1,3-diazinan-4-one

2-phenacylsulfanyl-6-phenyl-1,3-diazinan-4-one (PubChem CID 78208401) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-phenacylsulfanyl-6-phenyl-1,3-diazinan-4-one.

Molecular Properties

Compound Name2-phenacylsulfanyl-6-phenyl-1,3-diazinan-4-one
PubChem CID78208401
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name2-phenacylsulfanyl-6-phenyl-1,3-diazinan-4-one
SMILESO=C1CC(c2ccccc2)NC(SCC(=O)c2ccccc2)N1
InChIInChI=1S/C18H18N2O2S/c21-16(14-9-5-2-6-10-14)12-23-18-19-15(11-17(22)20-18)13-7-3-1-4-8-13/h1-10,15,18-19H,11-12H2,(H,20,22)
InChIKeyASILOLGFHGBTJB-UHFFFAOYSA-N
XLogP2.74
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid
CID 134823472
N-(1,3-benzodioxol-5-yl)-2-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetamide
CID 78232073
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetamide
CID 78311462
6-amino-2-(2-naphthalen-1-yl-2-oxoethyl)sulfanyl-1,3-diazinan-4-one
CID 73264338
6-hydroxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5-phenyl-1,3-diazinan-4-one
CID 78296067
2-ethyl-6-phenyl-1,3-diazinan-4-one
CID 78214180
6-(4-fluorophenyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3-diazinan-4-one
CID 74824438
(2S,7S)-2,7-diphenyl-1,4-diazepan-5-one
CID 71351344
2,7-diphenyl-1,4-diazepan-5-one
CID 10264918
6-phenyl-2-(4-phenylpiperazin-1-yl)-1,3-diazinan-4-one
CID 78248250
2-[(6R)-6-phenacylpiperidin-2-yl]-1-phenylethanone
CID 59710006
N-(2-chlorophenyl)-2-[[4-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-6-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide
CID 75192377

Frequently Asked Questions

What is the IUPAC name of 2-phenacylsulfanyl-6-phenyl-1,3-diazinan-4-one?
The IUPAC name of 2-phenacylsulfanyl-6-phenyl-1,3-diazinan-4-one (CID 78208401) is 2-phenacylsulfanyl-6-phenyl-1,3-diazinan-4-one.
What is the SMILES notation for 2-phenacylsulfanyl-6-phenyl-1,3-diazinan-4-one?
The canonical SMILES for 2-phenacylsulfanyl-6-phenyl-1,3-diazinan-4-one is O=C1CC(c2ccccc2)NC(SCC(=O)c2ccccc2)N1.
What is the InChIKey of 2-phenacylsulfanyl-6-phenyl-1,3-diazinan-4-one?
The InChIKey is ASILOLGFHGBTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c21-16(14-9-5-2-6-10-14)12-23-18-19-15(11-17(22)20-18)13-7-3-1-4-8-13/h1-10,15,18-19H,11-12H2,(H,20,22).
What are the key properties of 2-phenacylsulfanyl-6-phenyl-1,3-diazinan-4-one?
2-phenacylsulfanyl-6-phenyl-1,3-diazinan-4-one has a molecular weight of 326.42 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenacylsulfanyl-6-phenyl-1,3-diazinan-4-one is sourced from PubChem (CID 78208401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).