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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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).