6-phenyl-2-sulfanylidene-1-[4-(trifluoromethoxy)phenyl]-1,3-diazinan-4-one

C17H13F3N2O2S — CID 2800817

IUPAC6-phenyl-2-sulfanylidene-1-[4-(trifluoromethoxy)phenyl]-1,3-diazinan-4-one
SMILESO=C1CC(c2ccccc2)N(c2ccc(OC(F)(F)F)cc2)C(=S)N1
InChIInChI=1S/C17H13F3N2O2S/c18-17(19,20)24-13-8-6-12(7-9-13)22-14(10-15(23)21-16(22)25)11-4-2-1-3-5-11/h1-9,14H,10H2,(H,21,23,25)
InChIKeyMPGSAWXQLWNXLB-UHFFFAOYSA-N
MW366.36 g/mol
LogP3.94
Rot. Bonds3

About 6-phenyl-2-sulfanylidene-1-[4-(trifluoromethoxy)phenyl]-1,3-diazinan-4-one

6-phenyl-2-sulfanylidene-1-[4-(trifluoromethoxy)phenyl]-1,3-diazinan-4-one (PubChem CID 2800817) has the molecular formula C17H13F3N2O2S and a molecular weight of 366.36 g/mol. Its IUPAC name is 6-phenyl-2-sulfanylidene-1-[4-(trifluoromethoxy)phenyl]-1,3-diazinan-4-one.

Molecular Properties

Compound Name6-phenyl-2-sulfanylidene-1-[4-(trifluoromethoxy)phenyl]-1,3-diazinan-4-one
PubChem CID2800817
Molecular FormulaC17H13F3N2O2S
Molecular Weight366.36 g/mol
Exact Mass366.06
IUPAC Name6-phenyl-2-sulfanylidene-1-[4-(trifluoromethoxy)phenyl]-1,3-diazinan-4-one
SMILESO=C1CC(c2ccccc2)N(c2ccc(OC(F)(F)F)cc2)C(=S)N1
InChIInChI=1S/C17H13F3N2O2S/c18-17(19,20)24-13-8-6-12(7-9-13)22-14(10-15(23)21-16(22)25)11-4-2-1-3-5-11/h1-9,14H,10H2,(H,21,23,25)
InChIKeyMPGSAWXQLWNXLB-UHFFFAOYSA-N
XLogP3.94
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one
CID 141316101
(6R)-1-(2,4-dichlorophenyl)-6-phenyl-2-sulfanylidene-1,3-diazinan-4-one
CID 6976998
(5R)-5-phenyl-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylimino]pyrrolidin-2-one
CID 123798312
(4S)-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 10354907
(5E)-5-benzylidene-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]imidazolidin-4-one
CID 37467136
(7R)-5-oxo-7-phenyl-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carboxamide
CID 95140593
(5S)-5-(3-chlorophenyl)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 91403920
(3aR,4R,6R,7R,7aR)-N-benzyl-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 40780850
(3R,5R)-5-phenyl-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-2-pyridinyl]propan-2-ylamino]pyrrolidin-2-one
CID 86650664
5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]iminopyrrolidin-2-one
CID 123998416
(5S)-1-[4-(difluoromethoxy)phenyl]-3-[(1R)-1-phenylethyl]imino-5-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 90716404
5-(3,5-difluorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]iminopyrrolidin-2-one
CID 90860907

Frequently Asked Questions

What is the IUPAC name of 6-phenyl-2-sulfanylidene-1-[4-(trifluoromethoxy)phenyl]-1,3-diazinan-4-one?
The IUPAC name of 6-phenyl-2-sulfanylidene-1-[4-(trifluoromethoxy)phenyl]-1,3-diazinan-4-one (CID 2800817) is 6-phenyl-2-sulfanylidene-1-[4-(trifluoromethoxy)phenyl]-1,3-diazinan-4-one.
What is the SMILES notation for 6-phenyl-2-sulfanylidene-1-[4-(trifluoromethoxy)phenyl]-1,3-diazinan-4-one?
The canonical SMILES for 6-phenyl-2-sulfanylidene-1-[4-(trifluoromethoxy)phenyl]-1,3-diazinan-4-one is O=C1CC(c2ccccc2)N(c2ccc(OC(F)(F)F)cc2)C(=S)N1.
What is the InChIKey of 6-phenyl-2-sulfanylidene-1-[4-(trifluoromethoxy)phenyl]-1,3-diazinan-4-one?
The InChIKey is MPGSAWXQLWNXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O2S/c18-17(19,20)24-13-8-6-12(7-9-13)22-14(10-15(23)21-16(22)25)11-4-2-1-3-5-11/h1-9,14H,10H2,(H,21,23,25).
What are the key properties of 6-phenyl-2-sulfanylidene-1-[4-(trifluoromethoxy)phenyl]-1,3-diazinan-4-one?
6-phenyl-2-sulfanylidene-1-[4-(trifluoromethoxy)phenyl]-1,3-diazinan-4-one has a molecular weight of 366.36 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-2-sulfanylidene-1-[4-(trifluoromethoxy)phenyl]-1,3-diazinan-4-one is sourced from PubChem (CID 2800817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).