3-methyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one

C6H5F3N2OS — CID 1484043

IUPAC3-methyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one
SMILESCn1c(=O)cc(C(F)(F)F)[nH]c1=S
InChIInChI=1S/C6H5F3N2OS/c1-11-4(12)2-3(6(7,8)9)10-5(11)13/h2H,1H3,(H,10,13)
InChIKeyNYQVGROOQCSFFG-UHFFFAOYSA-N
MW210.18 g/mol
LogP1.46
Rot. Bonds

About 3-methyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one

3-methyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one (PubChem CID 1484043) has the molecular formula C6H5F3N2OS and a molecular weight of 210.18 g/mol. Its IUPAC name is 3-methyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one
PubChem CID1484043
Molecular FormulaC6H5F3N2OS
Molecular Weight210.18 g/mol
Exact Mass210.01
IUPAC Name3-methyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one
SMILESCn1c(=O)cc(C(F)(F)F)[nH]c1=S
InChIInChI=1S/C6H5F3N2OS/c1-11-4(12)2-3(6(7,8)9)10-5(11)13/h2H,1H3,(H,10,13)
InChIKeyNYQVGROOQCSFFG-UHFFFAOYSA-N
XLogP1.46
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.18
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Trifluoromethyl-2-thiouracil
CID 1239796
3-ethyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one
CID 1480557
1,3-Dimethyl-2-thioxo-6-(trifluoromethyl)-2,3-dihydropyrimidin-4(1H)-one
CID 2758664
3-allyl-2-mercapto-6-trifluoromethyl-4(3H)-pyrimidinone
CID 18549209
3-Methyl-6-(trifluoromethyl)uracil
CID 21824424
6-(Difluoromethyl)-4-hydroxypyrimidine-2(1H)-thione
CID 22086189
1-Methyl-2-sulfanylidene-6-(trifluoromethyl)-2,3-dihydropyrimidin-4(1H)-one
CID 22340989
3-cyclopropyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one
CID 139886178
3-Methyl-2-sulfanyl-4-(trifluoromethyl)-1,2-dihydropyrimidin-6-one
CID 141069782
3-methyl-2-methylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one
CID 141966874
3-Methyl-4-(trifluoromethyl)-1,2-dihydropyrimidin-6-one
CID 172778989
3,6-Dimethyl-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one
CID 21651869

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one?
The IUPAC name of 3-methyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one (CID 1484043) is 3-methyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one?
The canonical SMILES for 3-methyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one is Cn1c(=O)cc(C(F)(F)F)[nH]c1=S.
What is the InChIKey of 3-methyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one?
The InChIKey is NYQVGROOQCSFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2OS/c1-11-4(12)2-3(6(7,8)9)10-5(11)13/h2H,1H3,(H,10,13).
What are the key properties of 3-methyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one?
3-methyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one has a molecular weight of 210.18 g/mol, XLogP of 1.46, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one is sourced from PubChem (CID 1484043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).