methyl N-cyano-4,5-dimethyl-3,6-dihydro-2H-pyridine-1-carboximidothioate

C10H15N3S — CID 130766005

IUPACmethyl N-cyano-4,5-dimethyl-3,6-dihydro-2H-pyridine-1-carboximidothioate
SMILESCS/C(=N\C#N)N1CCC(C)=C(C)C1
InChIInChI=1S/C10H15N3S/c1-8-4-5-13(6-9(8)2)10(14-3)12-7-11/h4-6H2,1-3H3/b12-10-
InChIKeyDKPFBAUWVJWWED-BENRWUELSA-N
MW209.32 g/mol
LogP2.23
Rot. Bonds

About methyl N-cyano-4,5-dimethyl-3,6-dihydro-2H-pyridine-1-carboximidothioate

methyl N-cyano-4,5-dimethyl-3,6-dihydro-2H-pyridine-1-carboximidothioate (PubChem CID 130766005) has the molecular formula C10H15N3S and a molecular weight of 209.32 g/mol. Its IUPAC name is methyl N-cyano-4,5-dimethyl-3,6-dihydro-2H-pyridine-1-carboximidothioate.

Molecular Properties

Compound Namemethyl N-cyano-4,5-dimethyl-3,6-dihydro-2H-pyridine-1-carboximidothioate
PubChem CID130766005
Molecular FormulaC10H15N3S
Molecular Weight209.32 g/mol
Exact Mass209.10
IUPAC Namemethyl N-cyano-4,5-dimethyl-3,6-dihydro-2H-pyridine-1-carboximidothioate
SMILESCS/C(=N\C#N)N1CCC(C)=C(C)C1
InChIInChI=1S/C10H15N3S/c1-8-4-5-13(6-9(8)2)10(14-3)12-7-11/h4-6H2,1-3H3/b12-10-
InChIKeyDKPFBAUWVJWWED-BENRWUELSA-N
XLogP2.23
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.32
LogP ≤ 52.23
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-4,5-dimethyl-3,6-dihydro-2H-pyridine-1-carboximidothioate?
The IUPAC name of methyl N-cyano-4,5-dimethyl-3,6-dihydro-2H-pyridine-1-carboximidothioate (CID 130766005) is methyl N-cyano-4,5-dimethyl-3,6-dihydro-2H-pyridine-1-carboximidothioate.
What is the SMILES notation for methyl N-cyano-4,5-dimethyl-3,6-dihydro-2H-pyridine-1-carboximidothioate?
The canonical SMILES for methyl N-cyano-4,5-dimethyl-3,6-dihydro-2H-pyridine-1-carboximidothioate is CS/C(=N\C#N)N1CCC(C)=C(C)C1.
What is the InChIKey of methyl N-cyano-4,5-dimethyl-3,6-dihydro-2H-pyridine-1-carboximidothioate?
The InChIKey is DKPFBAUWVJWWED-BENRWUELSA-N. The full InChI is InChI=1S/C10H15N3S/c1-8-4-5-13(6-9(8)2)10(14-3)12-7-11/h4-6H2,1-3H3/b12-10-.
What are the key properties of methyl N-cyano-4,5-dimethyl-3,6-dihydro-2H-pyridine-1-carboximidothioate?
methyl N-cyano-4,5-dimethyl-3,6-dihydro-2H-pyridine-1-carboximidothioate has a molecular weight of 209.32 g/mol, XLogP of 2.23, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-4,5-dimethyl-3,6-dihydro-2H-pyridine-1-carboximidothioate is sourced from PubChem (CID 130766005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).