3-methyl-2-sulfanyl-4-(trifluoromethyl)-1,2-dihydropyrimidin-6-one

C6H7F3N2OS — CID 141069782

IUPAC3-methyl-2-sulfanyl-4-(trifluoromethyl)-1,2-dihydropyrimidin-6-one
SMILESCN1C(C(F)(F)F)=CC(=O)NC1S
InChIInChI=1S/C6H7F3N2OS/c1-11-3(6(7,8)9)2-4(12)10-5(11)13/h2,5,13H,1H3,(H,10,12)
InChIKeyJYYILCPKWDMTEG-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.71
Rot. Bonds

About 3-methyl-2-sulfanyl-4-(trifluoromethyl)-1,2-dihydropyrimidin-6-one

3-methyl-2-sulfanyl-4-(trifluoromethyl)-1,2-dihydropyrimidin-6-one (PubChem CID 141069782) has the molecular formula C6H7F3N2OS and a molecular weight of 212.20 g/mol. Its IUPAC name is 3-methyl-2-sulfanyl-4-(trifluoromethyl)-1,2-dihydropyrimidin-6-one.

Molecular Properties

Compound Name3-methyl-2-sulfanyl-4-(trifluoromethyl)-1,2-dihydropyrimidin-6-one
PubChem CID141069782
Molecular FormulaC6H7F3N2OS
Molecular Weight212.20 g/mol
Exact Mass212.02
IUPAC Name3-methyl-2-sulfanyl-4-(trifluoromethyl)-1,2-dihydropyrimidin-6-one
SMILESCN1C(C(F)(F)F)=CC(=O)NC1S
InChIInChI=1S/C6H7F3N2OS/c1-11-3(6(7,8)9)2-4(12)10-5(11)13/h2,5,13H,1H3,(H,10,12)
InChIKeyJYYILCPKWDMTEG-UHFFFAOYSA-N
XLogP0.71
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-sulfanyl-4-(trifluoromethyl)-1,2-dihydropyrimidin-6-one?
The IUPAC name of 3-methyl-2-sulfanyl-4-(trifluoromethyl)-1,2-dihydropyrimidin-6-one (CID 141069782) is 3-methyl-2-sulfanyl-4-(trifluoromethyl)-1,2-dihydropyrimidin-6-one.
What is the SMILES notation for 3-methyl-2-sulfanyl-4-(trifluoromethyl)-1,2-dihydropyrimidin-6-one?
The canonical SMILES for 3-methyl-2-sulfanyl-4-(trifluoromethyl)-1,2-dihydropyrimidin-6-one is CN1C(C(F)(F)F)=CC(=O)NC1S.
What is the InChIKey of 3-methyl-2-sulfanyl-4-(trifluoromethyl)-1,2-dihydropyrimidin-6-one?
The InChIKey is JYYILCPKWDMTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N2OS/c1-11-3(6(7,8)9)2-4(12)10-5(11)13/h2,5,13H,1H3,(H,10,12).
What are the key properties of 3-methyl-2-sulfanyl-4-(trifluoromethyl)-1,2-dihydropyrimidin-6-one?
3-methyl-2-sulfanyl-4-(trifluoromethyl)-1,2-dihydropyrimidin-6-one has a molecular weight of 212.20 g/mol, XLogP of 0.71, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-sulfanyl-4-(trifluoromethyl)-1,2-dihydropyrimidin-6-one is sourced from PubChem (CID 141069782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).