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

C14H27N3S — CID 115705038

IUPACN-butyl-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbothioamide
SMILESCCCCNC(=S)N1CCC2C(CCCN2C)C1
InChIInChI=1S/C14H27N3S/c1-3-4-8-15-14(18)17-10-7-13-12(11-17)6-5-9-16(13)2/h12-13H,3-11H2,1-2H3,(H,15,18)
InChIKeyUWQOXVHGISROAA-UHFFFAOYSA-N
MW269.46 g/mol
LogP2.08
Rot. Bonds3

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

N-butyl-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbothioamide (PubChem CID 115705038) has the molecular formula C14H27N3S and a molecular weight of 269.46 g/mol. Its IUPAC name is N-butyl-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbothioamide.

Molecular Properties

Compound NameN-butyl-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbothioamide
PubChem CID115705038
Molecular FormulaC14H27N3S
Molecular Weight269.46 g/mol
Exact Mass269.19
IUPAC NameN-butyl-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbothioamide
SMILESCCCCNC(=S)N1CCC2C(CCCN2C)C1
InChIInChI=1S/C14H27N3S/c1-3-4-8-15-14(18)17-10-7-13-12(11-17)6-5-9-16(13)2/h12-13H,3-11H2,1-2H3,(H,15,18)
InChIKeyUWQOXVHGISROAA-UHFFFAOYSA-N
XLogP2.08
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.46
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbothioamide
CID 113246599
N-amino-N'-butyl-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboximidamide
CID 104887572
N-butyl-4-propan-2-ylazepane-1-carbothioamide
CID 115627656
N-butyl-3-(2-hydroxyethyl)piperidine-1-carbothioamide
CID 107227314
N-butylazetidine-1-carbothioamide
CID 115576699
1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanone
CID 73102563
1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butane-1,3-dione
CID 81200263
N-butyl-4-tert-butylpiperidine-1-carbothioamide
CID 115629754
N-pentylpyrrolidine-1-carbothioamide
CID 127515670
N-(3-methoxypropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbothioamide
CID 115690715
(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-(3-methylpiperidin-1-yl)methanone
CID 116656880
3-methyl-N-propylpyrrolidine-1-carbothioamide
CID 115601990

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbothioamide?
The IUPAC name of N-butyl-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbothioamide (CID 115705038) is N-butyl-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbothioamide.
What is the SMILES notation for N-butyl-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbothioamide?
The canonical SMILES for N-butyl-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbothioamide is CCCCNC(=S)N1CCC2C(CCCN2C)C1.
What is the InChIKey of N-butyl-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbothioamide?
The InChIKey is UWQOXVHGISROAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3S/c1-3-4-8-15-14(18)17-10-7-13-12(11-17)6-5-9-16(13)2/h12-13H,3-11H2,1-2H3,(H,15,18).
What are the key properties of N-butyl-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbothioamide?
N-butyl-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbothioamide has a molecular weight of 269.46 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbothioamide is sourced from PubChem (CID 115705038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).