3-(thiolan-3-yl)-8-(trifluoromethyl)-1H-quinazoline-2,4-dione

C13H11F3N2O2S — CID 117261758

IUPAC3-(thiolan-3-yl)-8-(trifluoromethyl)-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2c(C(F)(F)F)cccc2c(=O)n1C1CCSC1
InChIInChI=1S/C13H11F3N2O2S/c14-13(15,16)9-3-1-2-8-10(9)17-12(20)18(11(8)19)7-4-5-21-6-7/h1-3,7H,4-6H2,(H,17,20)
InChIKeyUFOIZWREYAKWHC-UHFFFAOYSA-N
MW316.30 g/mol
LogP2.39
Rot. Bonds1

About 3-(thiolan-3-yl)-8-(trifluoromethyl)-1H-quinazoline-2,4-dione

3-(thiolan-3-yl)-8-(trifluoromethyl)-1H-quinazoline-2,4-dione (PubChem CID 117261758) has the molecular formula C13H11F3N2O2S and a molecular weight of 316.30 g/mol. Its IUPAC name is 3-(thiolan-3-yl)-8-(trifluoromethyl)-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-(thiolan-3-yl)-8-(trifluoromethyl)-1H-quinazoline-2,4-dione
PubChem CID117261758
Molecular FormulaC13H11F3N2O2S
Molecular Weight316.30 g/mol
Exact Mass316.05
IUPAC Name3-(thiolan-3-yl)-8-(trifluoromethyl)-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2c(C(F)(F)F)cccc2c(=O)n1C1CCSC1
InChIInChI=1S/C13H11F3N2O2S/c14-13(15,16)9-3-1-2-8-10(9)17-12(20)18(11(8)19)7-4-5-21-6-7/h1-3,7H,4-6H2,(H,17,20)
InChIKeyUFOIZWREYAKWHC-UHFFFAOYSA-N
XLogP2.39
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclohexyl-8-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 117262016
3-(oxolan-3-yl)-8-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 117261757
7-fluoro-3-(thiolan-3-yl)-1H-benzimidazol-2-one
CID 117206134
3-(thiolan-2-yl)-7-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117206333
2,4-dioxo-8-(trifluoromethyl)-1H-quinazoline-3-carboxylic acid
CID 117263379
7-chloro-3-(thiolan-3-yl)-1H-quinazoline-2,4-dione
CID 117261485
4-hydroxy-3-(thiolan-3-yl)-1H-benzimidazol-2-one
CID 117208560
3-(methylaminomethyl)-8-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 117263244
5-(3-bromophenyl)-6-chloro-3-(thiolan-3-yl)-1H-pyrimidine-2,4-dione
CID 103065579
3-(thiolan-2-ylmethyl)-7-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117206434
8-chloro-3-piperidin-4-yl-1H-quinazoline-2,4-dione
CID 117261812
3-cyclopropyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 117261419

Frequently Asked Questions

What is the IUPAC name of 3-(thiolan-3-yl)-8-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The IUPAC name of 3-(thiolan-3-yl)-8-(trifluoromethyl)-1H-quinazoline-2,4-dione (CID 117261758) is 3-(thiolan-3-yl)-8-(trifluoromethyl)-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-(thiolan-3-yl)-8-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-(thiolan-3-yl)-8-(trifluoromethyl)-1H-quinazoline-2,4-dione is O=c1[nH]c2c(C(F)(F)F)cccc2c(=O)n1C1CCSC1.
What is the InChIKey of 3-(thiolan-3-yl)-8-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The InChIKey is UFOIZWREYAKWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2S/c14-13(15,16)9-3-1-2-8-10(9)17-12(20)18(11(8)19)7-4-5-21-6-7/h1-3,7H,4-6H2,(H,17,20).
What are the key properties of 3-(thiolan-3-yl)-8-(trifluoromethyl)-1H-quinazoline-2,4-dione?
3-(thiolan-3-yl)-8-(trifluoromethyl)-1H-quinazoline-2,4-dione has a molecular weight of 316.30 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thiolan-3-yl)-8-(trifluoromethyl)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 117261758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).