2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione

C11H13F3N2S — CID 106477133

IUPAC2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESFC(F)(F)CCc1nc(=S)c2c([nH]1)CCCC2
InChIInChI=1S/C11H13F3N2S/c12-11(13,14)6-5-9-15-8-4-2-1-3-7(8)10(17)16-9/h1-6H2,(H,15,16,17)
InChIKeyNETJAGYWJBEEPN-UHFFFAOYSA-N
MW262.30 g/mol
LogP3.51
Rot. Bonds2

About 2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione

2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (PubChem CID 106477133) has the molecular formula C11H13F3N2S and a molecular weight of 262.30 g/mol. Its IUPAC name is 2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
PubChem CID106477133
Molecular FormulaC11H13F3N2S
Molecular Weight262.30 g/mol
Exact Mass262.08
IUPAC Name2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESFC(F)(F)CCc1nc(=S)c2c([nH]1)CCCC2
InChIInChI=1S/C11H13F3N2S/c12-11(13,14)6-5-9-15-8-4-2-1-3-7(8)10(17)16-9/h1-6H2,(H,15,16,17)
InChIKeyNETJAGYWJBEEPN-UHFFFAOYSA-N
XLogP3.51
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

quinazoline-4(1H)-thione, 5,6,7,8-tetrahydro-2-methyl-
CID 17324452
5-ethyl-6-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106476847
5-ethyl-6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106476876
2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477108
2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477125
2-(2,2,2-Trifluoroethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477354
2-(3,3,3-Trifluoropropyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477381
6-ethyl-5-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106478111
6-ethyl-5-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106478136
2-(2,2,2-Trifluoroethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478625
2-(3,3,3-Trifluoropropyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478653
2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 113839181

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The IUPAC name of 2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (CID 106477133) is 2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.
What is the SMILES notation for 2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The canonical SMILES for 2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is FC(F)(F)CCc1nc(=S)c2c([nH]1)CCCC2.
What is the InChIKey of 2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The InChIKey is NETJAGYWJBEEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2S/c12-11(13,14)6-5-9-15-8-4-2-1-3-7(8)10(17)16-9/h1-6H2,(H,15,16,17).
What are the key properties of 2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione has a molecular weight of 262.30 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is sourced from PubChem (CID 106477133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).