2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1H-quinazolin-4-one

C16H11F3N2OS — CID 56771563

IUPAC2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H11F3N2OS/c17-16(18,19)11-5-3-4-10(8-11)9-21-14(22)12-6-1-2-7-13(12)20-15(21)23/h1-8H,9H2,(H,20,23)
InChIKeyRZRLDMAOTUOGAT-UHFFFAOYSA-N
MW336.34 g/mol
LogP4.13
Rot. Bonds2

About 2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1H-quinazolin-4-one

2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1H-quinazolin-4-one (PubChem CID 56771563) has the molecular formula C16H11F3N2OS and a molecular weight of 336.34 g/mol. Its IUPAC name is 2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1H-quinazolin-4-one
PubChem CID56771563
Molecular FormulaC16H11F3N2OS
Molecular Weight336.34 g/mol
Exact Mass336.05
IUPAC Name2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H11F3N2OS/c17-16(18,19)11-5-3-4-10(8-11)9-21-14(22)12-6-1-2-7-13(12)20-15(21)23/h1-8H,9H2,(H,20,23)
InChIKeyRZRLDMAOTUOGAT-UHFFFAOYSA-N
XLogP4.13
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 54.13
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-(pyridin-4-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3795361
3-benzyl-7-bromo-2-sulfanylidene-1H-quinazolin-4-one
CID 177325632
3-[(6-methyl-3-pyridinyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 61059183
3-[(2,5-difluorophenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 63379599
N-[2-hydroxy-5-(trifluoromethyl)phenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 86916736
3-benzyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 20755130
2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 42955940
3-[(3-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 56771636
6-amino-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione
CID 28603282
3-(2,4-dioxo-1H-quinazolin-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 4903112
3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 670685
4-hydroxy-5-(1H-indol-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-2-one
CID 54460371

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1H-quinazolin-4-one?
The IUPAC name of 2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1H-quinazolin-4-one (CID 56771563) is 2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1H-quinazolin-4-one.
What is the SMILES notation for 2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1H-quinazolin-4-one?
The canonical SMILES for 2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1H-quinazolin-4-one is O=c1c2ccccc2[nH]c(=S)n1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1H-quinazolin-4-one?
The InChIKey is RZRLDMAOTUOGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2OS/c17-16(18,19)11-5-3-4-10(8-11)9-21-14(22)12-6-1-2-7-13(12)20-15(21)23/h1-8H,9H2,(H,20,23).
What are the key properties of 2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1H-quinazolin-4-one?
2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1H-quinazolin-4-one has a molecular weight of 336.34 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1H-quinazolin-4-one is sourced from PubChem (CID 56771563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).