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

C10H11F3N2S — CID 106477108

IUPAC2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESFC(F)(F)Cc1nc(=S)c2c([nH]1)CCCC2
InChIInChI=1S/C10H11F3N2S/c11-10(12,13)5-8-14-7-4-2-1-3-6(7)9(16)15-8/h1-5H2,(H,14,15,16)
InChIKeyWRQVRDNCPNKHHF-UHFFFAOYSA-N
MW248.27 g/mol
LogP3.12
Rot. Bonds1

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

2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (PubChem CID 106477108) has the molecular formula C10H11F3N2S and a molecular weight of 248.27 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
PubChem CID106477108
Molecular FormulaC10H11F3N2S
Molecular Weight248.27 g/mol
Exact Mass248.06
IUPAC Name2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESFC(F)(F)Cc1nc(=S)c2c([nH]1)CCCC2
InChIInChI=1S/C10H11F3N2S/c11-10(12,13)5-8-14-7-4-2-1-3-6(7)9(16)15-8/h1-5H2,(H,14,15,16)
InChIKeyWRQVRDNCPNKHHF-UHFFFAOYSA-N
XLogP3.12
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 53.12
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

2-(2,2,2-trifluoroethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478625
2-(2,2,2-trifluoroethoxymethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478729
2-(2,2,2-trifluoroethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481561
2-butyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477279
2-[(3,5-dimethylphenyl)methyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478675
2-(2-methoxyethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477528
2-(phenoxymethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477157
2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477261
2-[(2-fluorophenyl)sulfanylmethyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478749
2-(oxan-2-ylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477343
2-tert-butyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477330
2-[(4-chlorophenyl)sulfanylmethyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478713

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The IUPAC name of 2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (CID 106477108) is 2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.
What is the SMILES notation for 2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The canonical SMILES for 2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is FC(F)(F)Cc1nc(=S)c2c([nH]1)CCCC2.
What is the InChIKey of 2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The InChIKey is WRQVRDNCPNKHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2S/c11-10(12,13)5-8-14-7-4-2-1-3-6(7)9(16)15-8/h1-5H2,(H,14,15,16).
What are the key properties of 2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione has a molecular weight of 248.27 g/mol, XLogP of 3.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is sourced from PubChem (CID 106477108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).