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

C6H5F3N2S — CID 4520586

IUPAC6-methyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(C(F)(F)F)[nH]1
InChIInChI=1S/C6H5F3N2S/c1-3-2-4(12)11-5(10-3)6(7,8)9/h2H,1H3,(H,10,11,12)
InChIKeyLPFRMDWRSJOKFR-UHFFFAOYSA-N
MW194.18 g/mol
LogP2.47
Rot. Bonds

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

6-methyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione (PubChem CID 4520586) has the molecular formula C6H5F3N2S and a molecular weight of 194.18 g/mol. Its IUPAC name is 6-methyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-methyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione
PubChem CID4520586
Molecular FormulaC6H5F3N2S
Molecular Weight194.18 g/mol
Exact Mass194.01
IUPAC Name6-methyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(C(F)(F)F)[nH]1
InChIInChI=1S/C6H5F3N2S/c1-3-2-4(12)11-5(10-3)6(7,8)9/h2H,1H3,(H,10,11,12)
InChIKeyLPFRMDWRSJOKFR-UHFFFAOYSA-N
XLogP2.47
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.18
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 6-methyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-methyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione (CID 4520586) is 6-methyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-methyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-methyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione is Cc1cc(=S)nc(C(F)(F)F)[nH]1.
What is the InChIKey of 6-methyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione?
The InChIKey is LPFRMDWRSJOKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2S/c1-3-2-4(12)11-5(10-3)6(7,8)9/h2H,1H3,(H,10,11,12).
What are the key properties of 6-methyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione?
6-methyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione has a molecular weight of 194.18 g/mol, XLogP of 2.47, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 4520586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).