4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-methoxybenzenecarbothioamide

C13H10F4N4O3S — CID 59900054

IUPAC4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-methoxybenzenecarbothioamide
SMILESCOc1cc(-n2c(=O)cc(C(F)(F)F)n(N)c2=O)c(F)cc1C(N)=S
InChIInChI=1S/C13H10F4N4O3S/c1-24-8-3-7(6(14)2-5(8)11(18)25)20-10(22)4-9(13(15,16)17)21(19)12(20)23/h2-4H,19H2,1H3,(H2,18,25)
InChIKeyHJIOFYSVAFDOSQ-UHFFFAOYSA-N
MW378.31 g/mol
LogP0.51
Rot. Bonds3

About 4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-methoxybenzenecarbothioamide

4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-methoxybenzenecarbothioamide (PubChem CID 59900054) has the molecular formula C13H10F4N4O3S and a molecular weight of 378.31 g/mol. Its IUPAC name is 4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-methoxybenzenecarbothioamide
PubChem CID59900054
Molecular FormulaC13H10F4N4O3S
Molecular Weight378.31 g/mol
Exact Mass378.04
IUPAC Name4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-methoxybenzenecarbothioamide
SMILESCOc1cc(-n2c(=O)cc(C(F)(F)F)n(N)c2=O)c(F)cc1C(N)=S
InChIInChI=1S/C13H10F4N4O3S/c1-24-8-3-7(6(14)2-5(8)11(18)25)20-10(22)4-9(13(15,16)17)21(19)12(20)23/h2-4H,19H2,1H3,(H2,18,25)
InChIKeyHJIOFYSVAFDOSQ-UHFFFAOYSA-N
XLogP0.51
TPSA105.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-oxobutan-2-yl 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-bromo-4-fluorobenzoate
CID 169156786
3-oxobutan-2-yl 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluoro-2-methylbenzoate
CID 169156776
3-(4-bromo-2-fluoro-5-methoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 21265627
(1-acetylcyclopropyl) 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-bromo-4-fluorobenzoate
CID 169156790
2-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-6-methoxybenzonitrile
CID 67688409
1-amino-3-[4-chloro-5-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-fluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 12056477
ethyl N-[[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methoxy]carbamate
CID 18788059
1-amino-3-[4-chloro-2-fluoro-5-[[3,5,6-trichloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 12056483
1-amino-3-[4-chloro-2-fluoro-5-(1-methoxy-3-oxobutan-2-yl)sulfanylphenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 160984594
4-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenoxy]-2,3,5,6-tetrafluorobenzonitrile
CID 18402980
3-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 21265638
1-amino-3-[4-chloro-2-fluoro-5-[(3-methyl-4-nitro-1,2-thiazol-5-yl)oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 18403020

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-methoxybenzenecarbothioamide?
The IUPAC name of 4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-methoxybenzenecarbothioamide (CID 59900054) is 4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-methoxybenzenecarbothioamide.
What is the SMILES notation for 4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-methoxybenzenecarbothioamide?
The canonical SMILES for 4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-methoxybenzenecarbothioamide is COc1cc(-n2c(=O)cc(C(F)(F)F)n(N)c2=O)c(F)cc1C(N)=S.
What is the InChIKey of 4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-methoxybenzenecarbothioamide?
The InChIKey is HJIOFYSVAFDOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F4N4O3S/c1-24-8-3-7(6(14)2-5(8)11(18)25)20-10(22)4-9(13(15,16)17)21(19)12(20)23/h2-4H,19H2,1H3,(H2,18,25).
What are the key properties of 4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-methoxybenzenecarbothioamide?
4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-methoxybenzenecarbothioamide has a molecular weight of 378.31 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-methoxybenzenecarbothioamide is sourced from PubChem (CID 59900054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).