4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one

C16H15F3N2OS — CID 78457932

IUPAC4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one
SMILESO=C1N=C2CCCCC2C(SCc2cccc(C(F)(F)F)c2)=N1
InChIInChI=1S/C16H15F3N2OS/c17-16(18,19)11-5-3-4-10(8-11)9-23-14-12-6-1-2-7-13(12)20-15(22)21-14/h3-5,8,12H,1-2,6-7,9H2
InChIKeyGBODNUNTEAODJN-UHFFFAOYSA-N
MW340.37 g/mol
LogP5.10
Rot. Bonds2

About 4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one

4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one (PubChem CID 78457932) has the molecular formula C16H15F3N2OS and a molecular weight of 340.37 g/mol. Its IUPAC name is 4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one.

Molecular Properties

Compound Name4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one
PubChem CID78457932
Molecular FormulaC16H15F3N2OS
Molecular Weight340.37 g/mol
Exact Mass340.09
IUPAC Name4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one
SMILESO=C1N=C2CCCCC2C(SCc2cccc(C(F)(F)F)c2)=N1
InChIInChI=1S/C16H15F3N2OS/c17-16(18,19)11-5-3-4-10(8-11)9-23-14-12-6-1-2-7-13(12)20-15(22)21-14/h3-5,8,12H,1-2,6-7,9H2
InChIKeyGBODNUNTEAODJN-UHFFFAOYSA-N
XLogP5.10
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.37
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one with MolForge

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Related Compounds

(3aS)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one
CID 98265732
3-cyclohexyl-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 17303270
1-cyclopentyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole
CID 52520611
2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 176730709
2-cyclopentyl-3-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 112569664
(5S)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole
CID 143001536
4-cyclopropyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine
CID 39076201
3-methyl-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 134097269
3-[[3-(trifluoromethyl)phenyl]methyl]cyclohept-2-en-1-one
CID 107382752
1-cyclohexyl-2-[3-(trifluoromethyl)phenyl]ethanone
CID 55095836
(3aS,9aR)-1-(1-methylpyrazole-4-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 110136582
2-bromo-6-[3-(trifluoromethyl)phenyl]cyclohexan-1-one;2-[3-(trifluoromethyl)phenyl]cyclohexan-1-one
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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one?
The IUPAC name of 4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one (CID 78457932) is 4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one.
What is the SMILES notation for 4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one?
The canonical SMILES for 4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one is O=C1N=C2CCCCC2C(SCc2cccc(C(F)(F)F)c2)=N1.
What is the InChIKey of 4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one?
The InChIKey is GBODNUNTEAODJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2OS/c17-16(18,19)11-5-3-4-10(8-11)9-23-14-12-6-1-2-7-13(12)20-15(22)21-14/h3-5,8,12H,1-2,6-7,9H2.
What are the key properties of 4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one?
4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one has a molecular weight of 340.37 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one is sourced from PubChem (CID 78457932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).