2-(trifluoromethyl)-1H-quinazoline-4-thione

C9H5F3N2S — CID 2560383

IUPAC2-(trifluoromethyl)-1H-quinazoline-4-thione
SMILESFC(F)(F)c1nc(=S)c2ccccc2[nH]1
InChIInChI=1S/C9H5F3N2S/c10-9(11,12)8-13-6-4-2-1-3-5(6)7(15)14-8/h1-4H,(H,13,14,15)
InChIKeyHEZGELKZXNHIEP-UHFFFAOYSA-N
MW230.21 g/mol
LogP3.31
Rot. Bonds

About 2-(trifluoromethyl)-1H-quinazoline-4-thione

2-(trifluoromethyl)-1H-quinazoline-4-thione (PubChem CID 2560383) has the molecular formula C9H5F3N2S and a molecular weight of 230.21 g/mol. Its IUPAC name is 2-(trifluoromethyl)-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-(trifluoromethyl)-1H-quinazoline-4-thione
PubChem CID2560383
Molecular FormulaC9H5F3N2S
Molecular Weight230.21 g/mol
Exact Mass230.01
IUPAC Name2-(trifluoromethyl)-1H-quinazoline-4-thione
SMILESFC(F)(F)c1nc(=S)c2ccccc2[nH]1
InChIInChI=1S/C9H5F3N2S/c10-9(11,12)8-13-6-4-2-1-3-5(6)7(15)14-8/h1-4H,(H,13,14,15)
InChIKeyHEZGELKZXNHIEP-UHFFFAOYSA-N
XLogP3.31
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.21
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-1H-quinazoline-4-thione?
The IUPAC name of 2-(trifluoromethyl)-1H-quinazoline-4-thione (CID 2560383) is 2-(trifluoromethyl)-1H-quinazoline-4-thione.
What is the SMILES notation for 2-(trifluoromethyl)-1H-quinazoline-4-thione?
The canonical SMILES for 2-(trifluoromethyl)-1H-quinazoline-4-thione is FC(F)(F)c1nc(=S)c2ccccc2[nH]1.
What is the InChIKey of 2-(trifluoromethyl)-1H-quinazoline-4-thione?
The InChIKey is HEZGELKZXNHIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N2S/c10-9(11,12)8-13-6-4-2-1-3-5(6)7(15)14-8/h1-4H,(H,13,14,15).
What are the key properties of 2-(trifluoromethyl)-1H-quinazoline-4-thione?
2-(trifluoromethyl)-1H-quinazoline-4-thione has a molecular weight of 230.21 g/mol, XLogP of 3.31, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-1H-quinazoline-4-thione is sourced from PubChem (CID 2560383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).