methyl N-cyano-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboximidothioate

C12H20N4S — CID 81198734

IUPACmethyl N-cyano-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboximidothioate
SMILESCS/C(=N\C#N)N1CCC2C(CCCN2C)C1
InChIInChI=1S/C12H20N4S/c1-15-6-3-4-10-8-16(7-5-11(10)15)12(17-2)14-9-13/h10-11H,3-8H2,1-2H3/b14-12-
InChIKeyPYIREZOQKNEHEM-OWBHPGMISA-N
MW252.39 g/mol
LogP1.60
Rot. Bonds

About methyl N-cyano-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboximidothioate

methyl N-cyano-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboximidothioate (PubChem CID 81198734) has the molecular formula C12H20N4S and a molecular weight of 252.39 g/mol. Its IUPAC name is methyl N-cyano-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboximidothioate.

Molecular Properties

Compound Namemethyl N-cyano-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboximidothioate
PubChem CID81198734
Molecular FormulaC12H20N4S
Molecular Weight252.39 g/mol
Exact Mass252.14
IUPAC Namemethyl N-cyano-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboximidothioate
SMILESCS/C(=N\C#N)N1CCC2C(CCCN2C)C1
InChIInChI=1S/C12H20N4S/c1-15-6-3-4-10-8-16(7-5-11(10)15)12(17-2)14-9-13/h10-11H,3-8H2,1-2H3/b14-12-
InChIKeyPYIREZOQKNEHEM-OWBHPGMISA-N
XLogP1.60
TPSA42.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.39
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze methyl N-cyano-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboximidothioate with MolForge

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Related Compounds

methyl N-cyano-3-(hydroxymethyl)pyrrolidine-1-carboximidothioate
CID 103942740
1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanone
CID 73102563
N'-amino-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboximidamide
CID 81199645
1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)cyclopentane-1-carbonitrile
CID 81199752
1-methyl-N'-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboximidamide
CID 81199983
2-methyl-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)butanenitrile
CID 114291704
(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-(3-methylpiperidin-1-yl)methanone
CID 116656880
2-amino-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propan-1-one
CID 81199953
1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butane-1,3-dione
CID 81200263
2-methoxy-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanone
CID 81205521
4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-4-oxobutanoic acid
CID 81196833
3-methyl-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-sulfanylbutan-1-one
CID 107033002

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboximidothioate?
The IUPAC name of methyl N-cyano-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboximidothioate (CID 81198734) is methyl N-cyano-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboximidothioate.
What is the SMILES notation for methyl N-cyano-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboximidothioate?
The canonical SMILES for methyl N-cyano-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboximidothioate is CS/C(=N\C#N)N1CCC2C(CCCN2C)C1.
What is the InChIKey of methyl N-cyano-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboximidothioate?
The InChIKey is PYIREZOQKNEHEM-OWBHPGMISA-N. The full InChI is InChI=1S/C12H20N4S/c1-15-6-3-4-10-8-16(7-5-11(10)15)12(17-2)14-9-13/h10-11H,3-8H2,1-2H3/b14-12-.
What are the key properties of methyl N-cyano-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboximidothioate?
methyl N-cyano-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboximidothioate has a molecular weight of 252.39 g/mol, XLogP of 1.60, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboximidothioate is sourced from PubChem (CID 81198734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).