6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione

C8H9F3N2S — CID 106475612

IUPAC6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(CCC(F)(F)F)[nH]1
InChIInChI=1S/C8H9F3N2S/c1-5-4-7(14)13-6(12-5)2-3-8(9,10)11/h4H,2-3H2,1H3,(H,12,13,14)
InChIKeySQNABKKBRUUAPF-UHFFFAOYSA-N
MW222.23 g/mol
LogP2.94
Rot. Bonds2

About 6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione

6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione (PubChem CID 106475612) has the molecular formula C8H9F3N2S and a molecular weight of 222.23 g/mol. Its IUPAC name is 6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
PubChem CID106475612
Molecular FormulaC8H9F3N2S
Molecular Weight222.23 g/mol
Exact Mass222.04
IUPAC Name6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(CCC(F)(F)F)[nH]1
InChIInChI=1S/C8H9F3N2S/c1-5-4-7(14)13-6(12-5)2-3-8(9,10)11/h4H,2-3H2,1H3,(H,12,13,14)
InChIKeySQNABKKBRUUAPF-UHFFFAOYSA-N
XLogP2.94
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 52.94
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-amino-6-(3,3,3-trifluoropropyl)-1H-1,3,5-triazine-4-thione
CID 83240429
6-tert-butyl-2-propyl-1H-pyrimidine-4-thione
CID 106475830
6-methyl-2-(3,3,3-trifluoropropyl)-1H-imidazo[4,5-b]pyridine
CID 79796392
2-(cyclopropylmethyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475596
6-tert-butyl-2-(3-methoxypropyl)-1H-pyrimidine-4-thione
CID 106475839
6-tert-butyl-2-(2-phenylethyl)-1H-pyrimidine-4-thione
CID 106475877
6-methyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106475751
4-hydroxy-5-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 79954214
6-methyl-2-[(2-methylphenyl)methyl]-1H-pyrimidine-4-thione
CID 106475667
6-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106475346
6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106475853
3-(3,3,3-trifluoropropyl)-2H-1,2,4-oxadiazole-5-thione
CID 79964350

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione (CID 106475612) is 6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione is Cc1cc(=S)nc(CCC(F)(F)F)[nH]1.
What is the InChIKey of 6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione?
The InChIKey is SQNABKKBRUUAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2S/c1-5-4-7(14)13-6(12-5)2-3-8(9,10)11/h4H,2-3H2,1H3,(H,12,13,14).
What are the key properties of 6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione?
6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione has a molecular weight of 222.23 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).