N-methyl-2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbothioamide

C10H17N3OS — CID 116509600

IUPACN-methyl-2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbothioamide
SMILESCNC(=S)N1CCC2NC(=O)CCC2C1
InChIInChI=1S/C10H17N3OS/c1-11-10(15)13-5-4-8-7(6-13)2-3-9(14)12-8/h7-8H,2-6H2,1H3,(H,11,15)(H,12,14)
InChIKeyWTEQSRRMXSPZMK-UHFFFAOYSA-N
MW227.33 g/mol
LogP0.09
Rot. Bonds

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

N-methyl-2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbothioamide (PubChem CID 116509600) has the molecular formula C10H17N3OS and a molecular weight of 227.33 g/mol. Its IUPAC name is N-methyl-2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbothioamide.

Molecular Properties

Compound NameN-methyl-2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbothioamide
PubChem CID116509600
Molecular FormulaC10H17N3OS
Molecular Weight227.33 g/mol
Exact Mass227.11
IUPAC NameN-methyl-2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbothioamide
SMILESCNC(=S)N1CCC2NC(=O)CCC2C1
InChIInChI=1S/C10H17N3OS/c1-11-10(15)13-5-4-8-7(6-13)2-3-9(14)12-8/h7-8H,2-6H2,1H3,(H,11,15)(H,12,14)
InChIKeyWTEQSRRMXSPZMK-UHFFFAOYSA-N
XLogP0.09
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

6-(2-sulfanylpropanoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
CID 107033206
6-(5-oxopyrrolidine-3-carbonyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
CID 83193225
6-bromo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
CID 174453871
6-[4-amino-2-(methylamino)-1,3-thiazole-5-carbonyl]-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
CID 116671806
N-amino-N'-(2-methoxyethyl)-2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboximidamide
CID 104887804
6-(5-amino-4-methylpentanoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
CID 82688906
6-[(2R)-piperidine-2-carbonyl]-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
CID 104914426
6-(4-sulfanylbenzoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
CID 107033208
(2S)-2-hydroxy-4-[(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)amino]butanoic acid
CID 107840639
6-methylsulfinyl-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
CID 131043404
6-(3-bromo-5-methylbenzoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
CID 104852905
6-(thiomorpholine-3-carbonyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
CID 82916460

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbothioamide?
The IUPAC name of N-methyl-2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbothioamide (CID 116509600) is N-methyl-2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbothioamide.
What is the SMILES notation for N-methyl-2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbothioamide?
The canonical SMILES for N-methyl-2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbothioamide is CNC(=S)N1CCC2NC(=O)CCC2C1.
What is the InChIKey of N-methyl-2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbothioamide?
The InChIKey is WTEQSRRMXSPZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3OS/c1-11-10(15)13-5-4-8-7(6-13)2-3-9(14)12-8/h7-8H,2-6H2,1H3,(H,11,15)(H,12,14).
What are the key properties of N-methyl-2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbothioamide?
N-methyl-2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbothioamide has a molecular weight of 227.33 g/mol, XLogP of 0.09, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbothioamide is sourced from PubChem (CID 116509600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).