1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)cyclopentane-1-carbothioamide

C16H27N3OS — CID 81199759

IUPAC1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)cyclopentane-1-carbothioamide
SMILESCN1CCCC2CN(C(=O)C3(C(N)=S)CCCC3)CCC21
InChIInChI=1S/C16H27N3OS/c1-18-9-4-5-12-11-19(10-6-13(12)18)15(20)16(14(17)21)7-2-3-8-16/h12-13H,2-11H2,1H3,(H2,17,21)
InChIKeyPOWMVLBZNDXQBL-UHFFFAOYSA-N
MW309.48 g/mol
LogP1.78
Rot. Bonds2

About 1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)cyclopentane-1-carbothioamide

1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)cyclopentane-1-carbothioamide (PubChem CID 81199759) has the molecular formula C16H27N3OS and a molecular weight of 309.48 g/mol. Its IUPAC name is 1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)cyclopentane-1-carbothioamide.

Molecular Properties

Compound Name1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)cyclopentane-1-carbothioamide
PubChem CID81199759
Molecular FormulaC16H27N3OS
Molecular Weight309.48 g/mol
Exact Mass309.19
IUPAC Name1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)cyclopentane-1-carbothioamide
SMILESCN1CCCC2CN(C(=O)C3(C(N)=S)CCCC3)CCC21
InChIInChI=1S/C16H27N3OS/c1-18-9-4-5-12-11-19(10-6-13(12)18)15(20)16(14(17)21)7-2-3-8-16/h12-13H,2-11H2,1H3,(H2,17,21)
InChIKeyPOWMVLBZNDXQBL-UHFFFAOYSA-N
XLogP1.78
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(aminomethyl)cyclobutyl]-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
CID 81196992
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)cyclopentane-1-carbothioamide
CID 113335705
1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)cyclopentane-1-carbonitrile
CID 81199752
(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-(3-methylpyrrolidin-3-yl)methanone
CID 81200158
1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanone
CID 73102563
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)cyclopropane-1-carbothioamide
CID 115559910
1-[3-(dimethylamino)pyrrolidine-1-carbonyl]cyclobutane-1-carbothioamide
CID 80591206
[1-(aminomethyl)-3-methylcyclobutyl]-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
CID 81197523
3-amino-2,2,3-trimethyl-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butan-1-one
CID 81199173
1-[3-(diethylamino)pyrrolidine-1-carbonyl]cyclohexane-1-carbothioamide
CID 63514275
(3-ethylpiperidin-3-yl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
CID 81199172
1-(2-cyclopentylpyrrolidine-1-carbonyl)cyclobutane-1-carbothioamide
CID 80589331

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)cyclopentane-1-carbothioamide?
The IUPAC name of 1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)cyclopentane-1-carbothioamide (CID 81199759) is 1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)cyclopentane-1-carbothioamide.
What is the SMILES notation for 1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)cyclopentane-1-carbothioamide?
The canonical SMILES for 1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)cyclopentane-1-carbothioamide is CN1CCCC2CN(C(=O)C3(C(N)=S)CCCC3)CCC21.
What is the InChIKey of 1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)cyclopentane-1-carbothioamide?
The InChIKey is POWMVLBZNDXQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3OS/c1-18-9-4-5-12-11-19(10-6-13(12)18)15(20)16(14(17)21)7-2-3-8-16/h12-13H,2-11H2,1H3,(H2,17,21).
What are the key properties of 1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)cyclopentane-1-carbothioamide?
1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)cyclopentane-1-carbothioamide has a molecular weight of 309.48 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)cyclopentane-1-carbothioamide is sourced from PubChem (CID 81199759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).