6-(2-methylpropyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione

C9H11F3N2S — CID 106776854

IUPAC6-(2-methylpropyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione
SMILESCC(C)Cc1cc(=S)nc(C(F)(F)F)[nH]1
InChIInChI=1S/C9H11F3N2S/c1-5(2)3-6-4-7(15)14-8(13-6)9(10,11)12/h4-5H,3H2,1-2H3,(H,13,14,15)
InChIKeyLUUSHARPVDBCRK-UHFFFAOYSA-N
MW236.26 g/mol
LogP3.36
Rot. Bonds2

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

6-(2-methylpropyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione (PubChem CID 106776854) has the molecular formula C9H11F3N2S and a molecular weight of 236.26 g/mol. Its IUPAC name is 6-(2-methylpropyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(2-methylpropyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione
PubChem CID106776854
Molecular FormulaC9H11F3N2S
Molecular Weight236.26 g/mol
Exact Mass236.06
IUPAC Name6-(2-methylpropyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione
SMILESCC(C)Cc1cc(=S)nc(C(F)(F)F)[nH]1
InChIInChI=1S/C9H11F3N2S/c1-5(2)3-6-4-7(15)14-8(13-6)9(10,11)12/h4-5H,3H2,1-2H3,(H,13,14,15)
InChIKeyLUUSHARPVDBCRK-UHFFFAOYSA-N
XLogP3.36
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 53.36
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-(3-fluoro-5-methylphenyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481282
6-(2-methylpropyl)-2-(5-methylpyrimidin-2-yl)-1H-pyrimidine-4-thione
CID 106481311
2-[2-(dimethylamino)ethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481393
2-(1H-imidazol-2-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 136700027
6-(2-methylpropyl)-2-(2-phenylethyl)-1H-pyrimidine-4-thione
CID 106481341
2-(4-ethylcyclohexyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481277
2-(1-methylimidazol-2-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481284
6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481376
6-(2-methylpropyl)-2-(4-methyl-3-pyridinyl)-1H-pyrimidine-4-thione
CID 106481332
2-(cyclopentylsulfanylmethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481280
6-(2-methylpropyl)-2-(1-phenylcyclopropyl)-1H-pyrimidine-4-thione
CID 106481422
2-[(4-chlorophenyl)sulfanylmethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481391

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylpropyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-(2-methylpropyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione (CID 106776854) is 6-(2-methylpropyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(2-methylpropyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(2-methylpropyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione is CC(C)Cc1cc(=S)nc(C(F)(F)F)[nH]1.
What is the InChIKey of 6-(2-methylpropyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione?
The InChIKey is LUUSHARPVDBCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2S/c1-5(2)3-6-4-7(15)14-8(13-6)9(10,11)12/h4-5H,3H2,1-2H3,(H,13,14,15).
What are the key properties of 6-(2-methylpropyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione?
6-(2-methylpropyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione has a molecular weight of 236.26 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylpropyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106776854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).