2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione

C12H15F3N2OS — CID 106477125

IUPAC2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESFC(F)(F)COCCc1nc(=S)c2c([nH]1)CCCC2
InChIInChI=1S/C12H15F3N2OS/c13-12(14,15)7-18-6-5-10-16-9-4-2-1-3-8(9)11(19)17-10/h1-7H2,(H,16,17,19)
InChIKeyTXTRCNZHWATJJQ-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.14
Rot. Bonds4

About 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione

2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (PubChem CID 106477125) has the molecular formula C12H15F3N2OS and a molecular weight of 292.33 g/mol. Its IUPAC name is 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
PubChem CID106477125
Molecular FormulaC12H15F3N2OS
Molecular Weight292.33 g/mol
Exact Mass292.09
IUPAC Name2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESFC(F)(F)COCCc1nc(=S)c2c([nH]1)CCCC2
InChIInChI=1S/C12H15F3N2OS/c13-12(14,15)7-18-6-5-10-16-9-4-2-1-3-8(9)11(19)17-10/h1-7H2,(H,16,17,19)
InChIKeyTXTRCNZHWATJJQ-UHFFFAOYSA-N
XLogP3.14
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-ethyl-6-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106476868
2-[2-(2,2-difluoroethoxy)ethyl]-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476869
2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477108
2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477133
2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477179
2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477214
2-[2-(2,2,2-Trifluoroethoxy)ethyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477373
2-[2-(2,2-Difluoroethoxy)ethyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477374
2-(2,2,2-Trifluoroethoxymethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477469
2-[2-(2,2-difluoroethoxy)ethyl]-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106478130
2-[2-(2,2,2-Trifluoroethoxy)ethyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478644
2-[2-(2,2-Difluoroethoxy)ethyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478645

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (CID 106477125) is 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.
What is the SMILES notation for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The canonical SMILES for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is FC(F)(F)COCCc1nc(=S)c2c([nH]1)CCCC2.
What is the InChIKey of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The InChIKey is TXTRCNZHWATJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2OS/c13-12(14,15)7-18-6-5-10-16-9-4-2-1-3-8(9)11(19)17-10/h1-7H2,(H,16,17,19).
What are the key properties of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione has a molecular weight of 292.33 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is sourced from PubChem (CID 106477125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).