ethyl N-methyl-6-(trifluoromethyl)pyrimidine-4-carboximidothioate

C9H10F3N3S — CID 126507843

IUPACethyl N-methyl-6-(trifluoromethyl)pyrimidine-4-carboximidothioate
SMILESCCS/C(=N\C)c1cc(C(F)(F)F)ncn1
InChIInChI=1S/C9H10F3N3S/c1-3-16-8(13-2)6-4-7(9(10,11)12)15-5-14-6/h4-5H,3H2,1-2H3/b13-8-
InChIKeyFMAPYTHUXDSHQK-JYRVWZFOSA-N
MW249.26 g/mol
LogP2.62
Rot. Bonds2

About ethyl N-methyl-6-(trifluoromethyl)pyrimidine-4-carboximidothioate

ethyl N-methyl-6-(trifluoromethyl)pyrimidine-4-carboximidothioate (PubChem CID 126507843) has the molecular formula C9H10F3N3S and a molecular weight of 249.26 g/mol. Its IUPAC name is ethyl N-methyl-6-(trifluoromethyl)pyrimidine-4-carboximidothioate.

Molecular Properties

Compound Nameethyl N-methyl-6-(trifluoromethyl)pyrimidine-4-carboximidothioate
PubChem CID126507843
Molecular FormulaC9H10F3N3S
Molecular Weight249.26 g/mol
Exact Mass249.05
IUPAC Nameethyl N-methyl-6-(trifluoromethyl)pyrimidine-4-carboximidothioate
SMILESCCS/C(=N\C)c1cc(C(F)(F)F)ncn1
InChIInChI=1S/C9H10F3N3S/c1-3-16-8(13-2)6-4-7(9(10,11)12)15-5-14-6/h4-5H,3H2,1-2H3/b13-8-
InChIKeyFMAPYTHUXDSHQK-JYRVWZFOSA-N
XLogP2.62
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-methyl-6-(trifluoromethyl)pyrimidine-4-carboximidothioate?
The IUPAC name of ethyl N-methyl-6-(trifluoromethyl)pyrimidine-4-carboximidothioate (CID 126507843) is ethyl N-methyl-6-(trifluoromethyl)pyrimidine-4-carboximidothioate.
What is the SMILES notation for ethyl N-methyl-6-(trifluoromethyl)pyrimidine-4-carboximidothioate?
The canonical SMILES for ethyl N-methyl-6-(trifluoromethyl)pyrimidine-4-carboximidothioate is CCS/C(=N\C)c1cc(C(F)(F)F)ncn1.
What is the InChIKey of ethyl N-methyl-6-(trifluoromethyl)pyrimidine-4-carboximidothioate?
The InChIKey is FMAPYTHUXDSHQK-JYRVWZFOSA-N. The full InChI is InChI=1S/C9H10F3N3S/c1-3-16-8(13-2)6-4-7(9(10,11)12)15-5-14-6/h4-5H,3H2,1-2H3/b13-8-.
What are the key properties of ethyl N-methyl-6-(trifluoromethyl)pyrimidine-4-carboximidothioate?
ethyl N-methyl-6-(trifluoromethyl)pyrimidine-4-carboximidothioate has a molecular weight of 249.26 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-methyl-6-(trifluoromethyl)pyrimidine-4-carboximidothioate is sourced from PubChem (CID 126507843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).