2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one

C15H15F3N2OS — CID 78374647

IUPAC2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one
SMILESO=C1C2CCCCC2NC(=S)N1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H15F3N2OS/c16-15(17,18)9-5-7-10(8-6-9)20-13(21)11-3-1-2-4-12(11)19-14(20)22/h5-8,11-12H,1-4H2,(H,19,22)
InChIKeyLWISTVDIGUCAOR-UHFFFAOYSA-N
MW328.36 g/mol
LogP3.49
Rot. Bonds1

About 2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one

2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one (PubChem CID 78374647) has the molecular formula C15H15F3N2OS and a molecular weight of 328.36 g/mol. Its IUPAC name is 2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one
PubChem CID78374647
Molecular FormulaC15H15F3N2OS
Molecular Weight328.36 g/mol
Exact Mass328.09
IUPAC Name2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one
SMILESO=C1C2CCCCC2NC(=S)N1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H15F3N2OS/c16-15(17,18)9-5-7-10(8-6-9)20-13(21)11-3-1-2-4-12(11)19-14(20)22/h5-8,11-12H,1-4H2,(H,19,22)
InChIKeyLWISTVDIGUCAOR-UHFFFAOYSA-N
XLogP3.49
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.49
H-Bond Donors ≤ 51
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 2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one?
The IUPAC name of 2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one (CID 78374647) is 2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one.
What is the SMILES notation for 2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one?
The canonical SMILES for 2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one is O=C1C2CCCCC2NC(=S)N1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one?
The InChIKey is LWISTVDIGUCAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2OS/c16-15(17,18)9-5-7-10(8-6-9)20-13(21)11-3-1-2-4-12(11)19-14(20)22/h5-8,11-12H,1-4H2,(H,19,22).
What are the key properties of 2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one?
2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one has a molecular weight of 328.36 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one is sourced from PubChem (CID 78374647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).