3-[(2,3-dichlorophenyl)methyl]-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one

C12H7Cl2F3N2OS — CID 54401209

IUPAC3-[(2,3-dichlorophenyl)methyl]-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)[nH]c(=S)n1Cc1cccc(Cl)c1Cl
InChIInChI=1S/C12H7Cl2F3N2OS/c13-7-3-1-2-6(10(7)14)5-19-9(20)4-8(12(15,16)17)18-11(19)21/h1-4H,5H2,(H,18,21)
InChIKeyVNNYKCYIDCYSJV-UHFFFAOYSA-N
MW355.17 g/mol
LogP4.28
Rot. Bonds2

About 3-[(2,3-dichlorophenyl)methyl]-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one

3-[(2,3-dichlorophenyl)methyl]-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one (PubChem CID 54401209) has the molecular formula C12H7Cl2F3N2OS and a molecular weight of 355.17 g/mol. Its IUPAC name is 3-[(2,3-dichlorophenyl)methyl]-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2,3-dichlorophenyl)methyl]-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one
PubChem CID54401209
Molecular FormulaC12H7Cl2F3N2OS
Molecular Weight355.17 g/mol
Exact Mass353.96
IUPAC Name3-[(2,3-dichlorophenyl)methyl]-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)[nH]c(=S)n1Cc1cccc(Cl)c1Cl
InChIInChI=1S/C12H7Cl2F3N2OS/c13-7-3-1-2-6(10(7)14)5-19-9(20)4-8(12(15,16)17)18-11(19)21/h1-4H,5H2,(H,18,21)
InChIKeyVNNYKCYIDCYSJV-UHFFFAOYSA-N
XLogP4.28
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.17
LogP ≤ 54.28
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

1-amino-3-[(2,3-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-dione;3-[(2,3-dichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 161085241
3-[[3,5-dichloro-2-[(4-fluorophenyl)methyl]phenyl]methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 134125708
2-sulfanylidene-6-(trifluoromethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-4-one
CID 139907490
6-chloro-3-[(2-chlorophenyl)methyl]-1H-benzimidazole-2-thione
CID 43659246
4-chloro-3-[(2-ethylphenyl)methyl]-1H-benzimidazole-2-thione
CID 64695746
1-[(2,3-dichlorophenyl)methyl]-3-methylbenzimidazol-2-one
CID 107310149
5-bromo-3-[(2,3-dichlorophenyl)methyl]-2-methylpyrimidin-4-one
CID 107309342
4-chloro-N-[(2,3-dichlorophenyl)methyl]-3-(trifluoromethyl)aniline
CID 43245776
6-[(2,3-dichlorophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916610
4-chloro-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione
CID 43659950
3-[(2,3-dichlorophenyl)methoxy]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 134115846
5-amino-2-[(2,3-dichlorophenyl)methyl]pyridazin-3-one
CID 107313014

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dichlorophenyl)methyl]-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one?
The IUPAC name of 3-[(2,3-dichlorophenyl)methyl]-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one (CID 54401209) is 3-[(2,3-dichlorophenyl)methyl]-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one.
What is the SMILES notation for 3-[(2,3-dichlorophenyl)methyl]-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one?
The canonical SMILES for 3-[(2,3-dichlorophenyl)methyl]-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one is O=c1cc(C(F)(F)F)[nH]c(=S)n1Cc1cccc(Cl)c1Cl.
What is the InChIKey of 3-[(2,3-dichlorophenyl)methyl]-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one?
The InChIKey is VNNYKCYIDCYSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2F3N2OS/c13-7-3-1-2-6(10(7)14)5-19-9(20)4-8(12(15,16)17)18-11(19)21/h1-4H,5H2,(H,18,21).
What are the key properties of 3-[(2,3-dichlorophenyl)methyl]-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one?
3-[(2,3-dichlorophenyl)methyl]-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one has a molecular weight of 355.17 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dichlorophenyl)methyl]-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one is sourced from PubChem (CID 54401209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).