6-propan-2-yl-2-(trifluoromethyl)-1H-pyrimidine-4-thione

C8H9F3N2S — CID 106776856

IUPAC6-propan-2-yl-2-(trifluoromethyl)-1H-pyrimidine-4-thione
SMILESCC(C)c1cc(=S)nc(C(F)(F)F)[nH]1
InChIInChI=1S/C8H9F3N2S/c1-4(2)5-3-6(14)13-7(12-5)8(9,10)11/h3-4H,1-2H3,(H,12,13,14)
InChIKeyKTXHOWPSFMJXBK-UHFFFAOYSA-N
MW222.24 g/mol
LogP3.28
Rot. Bonds1

About 6-propan-2-yl-2-(trifluoromethyl)-1H-pyrimidine-4-thione

6-propan-2-yl-2-(trifluoromethyl)-1H-pyrimidine-4-thione (PubChem CID 106776856) has the molecular formula C8H9F3N2S and a molecular weight of 222.24 g/mol. Its IUPAC name is 6-propan-2-yl-2-(trifluoromethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-propan-2-yl-2-(trifluoromethyl)-1H-pyrimidine-4-thione
PubChem CID106776856
Molecular FormulaC8H9F3N2S
Molecular Weight222.24 g/mol
Exact Mass222.04
IUPAC Name6-propan-2-yl-2-(trifluoromethyl)-1H-pyrimidine-4-thione
SMILESCC(C)c1cc(=S)nc(C(F)(F)F)[nH]1
InChIInChI=1S/C8H9F3N2S/c1-4(2)5-3-6(14)13-7(12-5)8(9,10)11/h3-4H,1-2H3,(H,12,13,14)
InChIKeyKTXHOWPSFMJXBK-UHFFFAOYSA-N
XLogP3.28
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-propan-2-yl-2-(trifluoromethyl)-1H-pyrimidine-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

6-propyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106475072
6-propyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106475097
6-propan-2-yl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106475328
6-propan-2-yl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106475352
6-tert-butyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106475833
6-ethyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106476083
6-ethyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106476114
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
6-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106477861
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

Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-2-(trifluoromethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-propan-2-yl-2-(trifluoromethyl)-1H-pyrimidine-4-thione (CID 106776856) is 6-propan-2-yl-2-(trifluoromethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-propan-2-yl-2-(trifluoromethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-propan-2-yl-2-(trifluoromethyl)-1H-pyrimidine-4-thione is CC(C)c1cc(=S)nc(C(F)(F)F)[nH]1.
What is the InChIKey of 6-propan-2-yl-2-(trifluoromethyl)-1H-pyrimidine-4-thione?
The InChIKey is KTXHOWPSFMJXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2S/c1-4(2)5-3-6(14)13-7(12-5)8(9,10)11/h3-4H,1-2H3,(H,12,13,14).
What are the key properties of 6-propan-2-yl-2-(trifluoromethyl)-1H-pyrimidine-4-thione?
6-propan-2-yl-2-(trifluoromethyl)-1H-pyrimidine-4-thione has a molecular weight of 222.24 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-2-(trifluoromethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106776856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).