2-methylsulfanyl-4-(trifluoromethyl)pyrimidine;2-methylsulfonyl-4-(trifluoromethyl)pyrimidine;6-(trifluoromethyl)-1H-pyrimidine-2-thione

C17H13F9N6O2S3 — CID 159493555

IUPAC2-methylsulfanyl-4-(trifluoromethyl)pyrimidine;2-methylsulfonyl-4-(trifluoromethyl)pyrimidine;6-(trifluoromethyl)-1H-pyrimidine-2-thione
SMILESCS(=O)(=O)c1nccc(C(F)(F)F)n1.CSc1nccc(C(F)(F)F)n1.FC(F)(F)c1ccnc(=S)[nH]1
InChIInChI=1S/C6H5F3N2O2S.C6H5F3N2S.C5H3F3N2S/c1-14(12,13)5-10-3-2-4(11-5)6(7,8)9;1-12-5-10-3-2-4(11-5)6(7,8)9;6-5(7,8)3-1-2-9-4(11)10-3/h2-3H,1H3;2-3H,1H3;1-2H,(H,9,10,11)
InChIKeyLYMMBLVFTMKIPV-UHFFFAOYSA-N
MW600.51 g/mol
LogP5.27
Rot. Bonds2

About 2-methylsulfanyl-4-(trifluoromethyl)pyrimidine;2-methylsulfonyl-4-(trifluoromethyl)pyrimidine;6-(trifluoromethyl)-1H-pyrimidine-2-thione

2-methylsulfanyl-4-(trifluoromethyl)pyrimidine;2-methylsulfonyl-4-(trifluoromethyl)pyrimidine;6-(trifluoromethyl)-1H-pyrimidine-2-thione (PubChem CID 159493555) has the molecular formula C17H13F9N6O2S3 and a molecular weight of 600.51 g/mol. Its IUPAC name is 2-methylsulfanyl-4-(trifluoromethyl)pyrimidine;2-methylsulfonyl-4-(trifluoromethyl)pyrimidine;6-(trifluoromethyl)-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name2-methylsulfanyl-4-(trifluoromethyl)pyrimidine;2-methylsulfonyl-4-(trifluoromethyl)pyrimidine;6-(trifluoromethyl)-1H-pyrimidine-2-thione
PubChem CID159493555
Molecular FormulaC17H13F9N6O2S3
Molecular Weight600.51 g/mol
Exact Mass600.01
IUPAC Name2-methylsulfanyl-4-(trifluoromethyl)pyrimidine;2-methylsulfonyl-4-(trifluoromethyl)pyrimidine;6-(trifluoromethyl)-1H-pyrimidine-2-thione
SMILESCS(=O)(=O)c1nccc(C(F)(F)F)n1.CSc1nccc(C(F)(F)F)n1.FC(F)(F)c1ccnc(=S)[nH]1
InChIInChI=1S/C6H5F3N2O2S.C6H5F3N2S.C5H3F3N2S/c1-14(12,13)5-10-3-2-4(11-5)6(7,8)9;1-12-5-10-3-2-4(11-5)6(7,8)9;6-5(7,8)3-1-2-9-4(11)10-3/h2-3H,1H3;2-3H,1H3;1-2H,(H,9,10,11)
InChIKeyLYMMBLVFTMKIPV-UHFFFAOYSA-N
XLogP5.27
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.51
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-methylsulfanyl-4-(trifluoromethyl)pyrimidine;2-methylsulfonyl-4-(trifluoromethyl)pyrimidine;6-(trifluoromethyl)-1H-pyrimidine-2-thione?
The IUPAC name of 2-methylsulfanyl-4-(trifluoromethyl)pyrimidine;2-methylsulfonyl-4-(trifluoromethyl)pyrimidine;6-(trifluoromethyl)-1H-pyrimidine-2-thione (CID 159493555) is 2-methylsulfanyl-4-(trifluoromethyl)pyrimidine;2-methylsulfonyl-4-(trifluoromethyl)pyrimidine;6-(trifluoromethyl)-1H-pyrimidine-2-thione.
What is the SMILES notation for 2-methylsulfanyl-4-(trifluoromethyl)pyrimidine;2-methylsulfonyl-4-(trifluoromethyl)pyrimidine;6-(trifluoromethyl)-1H-pyrimidine-2-thione?
The canonical SMILES for 2-methylsulfanyl-4-(trifluoromethyl)pyrimidine;2-methylsulfonyl-4-(trifluoromethyl)pyrimidine;6-(trifluoromethyl)-1H-pyrimidine-2-thione is CS(=O)(=O)c1nccc(C(F)(F)F)n1.CSc1nccc(C(F)(F)F)n1.FC(F)(F)c1ccnc(=S)[nH]1.
What is the InChIKey of 2-methylsulfanyl-4-(trifluoromethyl)pyrimidine;2-methylsulfonyl-4-(trifluoromethyl)pyrimidine;6-(trifluoromethyl)-1H-pyrimidine-2-thione?
The InChIKey is LYMMBLVFTMKIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O2S.C6H5F3N2S.C5H3F3N2S/c1-14(12,13)5-10-3-2-4(11-5)6(7,8)9;1-12-5-10-3-2-4(11-5)6(7,8)9;6-5(7,8)3-1-2-9-4(11)10-3/h2-3H,1H3;2-3H,1H3;1-2H,(H,9,10,11).
What are the key properties of 2-methylsulfanyl-4-(trifluoromethyl)pyrimidine;2-methylsulfonyl-4-(trifluoromethyl)pyrimidine;6-(trifluoromethyl)-1H-pyrimidine-2-thione?
2-methylsulfanyl-4-(trifluoromethyl)pyrimidine;2-methylsulfonyl-4-(trifluoromethyl)pyrimidine;6-(trifluoromethyl)-1H-pyrimidine-2-thione has a molecular weight of 600.51 g/mol, XLogP of 5.27, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-(trifluoromethyl)pyrimidine;2-methylsulfonyl-4-(trifluoromethyl)pyrimidine;6-(trifluoromethyl)-1H-pyrimidine-2-thione is sourced from PubChem (CID 159493555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).