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

C8H11N3S — CID 114409997

IUPACmethyl N-cyano-3,6-dihydro-2H-pyridine-1-carboximidothioate
SMILESCS/C(=N\C#N)N1CC=CCC1
InChIInChI=1S/C8H11N3S/c1-12-8(10-7-9)11-5-3-2-4-6-11/h2-3H,4-6H2,1H3/b10-8-
InChIKeyDGTZFHCKTPHRKQ-NTMALXAHSA-N
MW181.26 g/mol
LogP1.45
Rot. Bonds

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

methyl N-cyano-3,6-dihydro-2H-pyridine-1-carboximidothioate (PubChem CID 114409997) has the molecular formula C8H11N3S and a molecular weight of 181.26 g/mol. Its IUPAC name is methyl N-cyano-3,6-dihydro-2H-pyridine-1-carboximidothioate.

Molecular Properties

Compound Namemethyl N-cyano-3,6-dihydro-2H-pyridine-1-carboximidothioate
PubChem CID114409997
Molecular FormulaC8H11N3S
Molecular Weight181.26 g/mol
Exact Mass181.07
IUPAC Namemethyl N-cyano-3,6-dihydro-2H-pyridine-1-carboximidothioate
SMILESCS/C(=N\C#N)N1CC=CCC1
InChIInChI=1S/C8H11N3S/c1-12-8(10-7-9)11-5-3-2-4-6-11/h2-3H,4-6H2,1H3/b10-8-
InChIKeyDGTZFHCKTPHRKQ-NTMALXAHSA-N
XLogP1.45
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 51.45
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-3,6-dihydro-2H-pyridine-1-carboximidothioate?
The IUPAC name of methyl N-cyano-3,6-dihydro-2H-pyridine-1-carboximidothioate (CID 114409997) is methyl N-cyano-3,6-dihydro-2H-pyridine-1-carboximidothioate.
What is the SMILES notation for methyl N-cyano-3,6-dihydro-2H-pyridine-1-carboximidothioate?
The canonical SMILES for methyl N-cyano-3,6-dihydro-2H-pyridine-1-carboximidothioate is CS/C(=N\C#N)N1CC=CCC1.
What is the InChIKey of methyl N-cyano-3,6-dihydro-2H-pyridine-1-carboximidothioate?
The InChIKey is DGTZFHCKTPHRKQ-NTMALXAHSA-N. The full InChI is InChI=1S/C8H11N3S/c1-12-8(10-7-9)11-5-3-2-4-6-11/h2-3H,4-6H2,1H3/b10-8-.
What are the key properties of methyl N-cyano-3,6-dihydro-2H-pyridine-1-carboximidothioate?
methyl N-cyano-3,6-dihydro-2H-pyridine-1-carboximidothioate has a molecular weight of 181.26 g/mol, XLogP of 1.45, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-3,6-dihydro-2H-pyridine-1-carboximidothioate is sourced from PubChem (CID 114409997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).