1-methyl-4-(trifluoromethyl)pyrimidine-2-thione

C6H5F3N2S — CID 10488040

IUPAC1-methyl-4-(trifluoromethyl)pyrimidine-2-thione
SMILESCn1ccc(C(F)(F)F)nc1=S
InChIInChI=1S/C6H5F3N2S/c1-11-3-2-4(6(7,8)9)10-5(11)12/h2-3H,1H3
InChIKeyAZAHQYDPLNNNSX-UHFFFAOYSA-N
MW194.18 g/mol
LogP2.17
Rot. Bonds

About 1-methyl-4-(trifluoromethyl)pyrimidine-2-thione

1-methyl-4-(trifluoromethyl)pyrimidine-2-thione (PubChem CID 10488040) has the molecular formula C6H5F3N2S and a molecular weight of 194.18 g/mol. Its IUPAC name is 1-methyl-4-(trifluoromethyl)pyrimidine-2-thione.

Molecular Properties

Compound Name1-methyl-4-(trifluoromethyl)pyrimidine-2-thione
PubChem CID10488040
Molecular FormulaC6H5F3N2S
Molecular Weight194.18 g/mol
Exact Mass194.01
IUPAC Name1-methyl-4-(trifluoromethyl)pyrimidine-2-thione
SMILESCn1ccc(C(F)(F)F)nc1=S
InChIInChI=1S/C6H5F3N2S/c1-11-3-2-4(6(7,8)9)10-5(11)12/h2-3H,1H3
InChIKeyAZAHQYDPLNNNSX-UHFFFAOYSA-N
XLogP2.17
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.18
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-methyl-4-(trifluoromethyl)pyrimidine-2-thione?
The IUPAC name of 1-methyl-4-(trifluoromethyl)pyrimidine-2-thione (CID 10488040) is 1-methyl-4-(trifluoromethyl)pyrimidine-2-thione.
What is the SMILES notation for 1-methyl-4-(trifluoromethyl)pyrimidine-2-thione?
The canonical SMILES for 1-methyl-4-(trifluoromethyl)pyrimidine-2-thione is Cn1ccc(C(F)(F)F)nc1=S.
What is the InChIKey of 1-methyl-4-(trifluoromethyl)pyrimidine-2-thione?
The InChIKey is AZAHQYDPLNNNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2S/c1-11-3-2-4(6(7,8)9)10-5(11)12/h2-3H,1H3.
What are the key properties of 1-methyl-4-(trifluoromethyl)pyrimidine-2-thione?
1-methyl-4-(trifluoromethyl)pyrimidine-2-thione has a molecular weight of 194.18 g/mol, XLogP of 2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(trifluoromethyl)pyrimidine-2-thione is sourced from PubChem (CID 10488040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).