methyl N-cyano-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboximidothioate

C9H10F3N3S — CID 104930322

IUPACmethyl N-cyano-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboximidothioate
SMILESCS/C(=N\C#N)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C9H10F3N3S/c1-16-8(14-6-13)15-4-2-7(3-5-15)9(10,11)12/h2H,3-5H2,1H3/b14-8-
InChIKeyVDKBWPAJZJUADE-ZSOIEALJSA-N
MW249.26 g/mol
LogP2.38
Rot. Bonds

About methyl N-cyano-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboximidothioate

methyl N-cyano-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboximidothioate (PubChem CID 104930322) has the molecular formula C9H10F3N3S and a molecular weight of 249.26 g/mol. Its IUPAC name is methyl N-cyano-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboximidothioate.

Molecular Properties

Compound Namemethyl N-cyano-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboximidothioate
PubChem CID104930322
Molecular FormulaC9H10F3N3S
Molecular Weight249.26 g/mol
Exact Mass249.05
IUPAC Namemethyl N-cyano-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboximidothioate
SMILESCS/C(=N\C#N)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C9H10F3N3S/c1-16-8(14-6-13)15-4-2-7(3-5-15)9(10,11)12/h2H,3-5H2,1H3/b14-8-
InChIKeyVDKBWPAJZJUADE-ZSOIEALJSA-N
XLogP2.38
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboximidothioate?
The IUPAC name of methyl N-cyano-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboximidothioate (CID 104930322) is methyl N-cyano-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboximidothioate.
What is the SMILES notation for methyl N-cyano-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboximidothioate?
The canonical SMILES for methyl N-cyano-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboximidothioate is CS/C(=N\C#N)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of methyl N-cyano-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboximidothioate?
The InChIKey is VDKBWPAJZJUADE-ZSOIEALJSA-N. The full InChI is InChI=1S/C9H10F3N3S/c1-16-8(14-6-13)15-4-2-7(3-5-15)9(10,11)12/h2H,3-5H2,1H3/b14-8-.
What are the key properties of methyl N-cyano-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboximidothioate?
methyl N-cyano-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboximidothioate has a molecular weight of 249.26 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboximidothioate is sourced from PubChem (CID 104930322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).