3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]pyridine-2-carbothioamide

C16H24N4S — CID 81199502

IUPAC3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]pyridine-2-carbothioamide
SMILESCN1CCCC2CN(Cc3cccnc3C(N)=S)CCC21
InChIInChI=1S/C16H24N4S/c1-19-8-3-5-12-10-20(9-6-14(12)19)11-13-4-2-7-18-15(13)16(17)21/h2,4,7,12,14H,3,5-6,8-11H2,1H3,(H2,17,21)
InChIKeyIWLANELBRHIDOQ-UHFFFAOYSA-N
MW304.46 g/mol
LogP1.63
Rot. Bonds3

About 3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]pyridine-2-carbothioamide

3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]pyridine-2-carbothioamide (PubChem CID 81199502) has the molecular formula C16H24N4S and a molecular weight of 304.46 g/mol. Its IUPAC name is 3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]pyridine-2-carbothioamide
PubChem CID81199502
Molecular FormulaC16H24N4S
Molecular Weight304.46 g/mol
Exact Mass304.17
IUPAC Name3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]pyridine-2-carbothioamide
SMILESCN1CCCC2CN(Cc3cccnc3C(N)=S)CCC21
InChIInChI=1S/C16H24N4S/c1-19-8-3-5-12-10-20(9-6-14(12)19)11-13-4-2-7-18-15(13)16(17)21/h2,4,7,12,14H,3,5-6,8-11H2,1H3,(H2,17,21)
InChIKeyIWLANELBRHIDOQ-UHFFFAOYSA-N
XLogP1.63
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide
CID 62893261
3-[(3-methoxypyrrolidin-1-yl)methyl]pyridine-2-carbothioamide
CID 103533736
3-[(2-cyclopentylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide
CID 62893453
2-[2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]phenyl]ethanamine
CID 81200394
2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzoic acid
CID 81199224
3-[(3-methoxy-4-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide
CID 102958093
3-[(2-ethylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide
CID 62894282
6-[3-(chloromethyl)-2-pyridinyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 81198785
3-[(3-hydroxypiperidin-1-yl)methyl]pyridine-2-carboximidamide
CID 62893702
[3-methyl-4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]phenyl]methanamine
CID 114478897
N-[[2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-3-pyridinyl]methyl]ethanamine
CID 81199266
3-[(3-hydroxypyrrolidin-1-yl)methyl]pyridine-2-carboximidamide
CID 62943758

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]pyridine-2-carbothioamide?
The IUPAC name of 3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]pyridine-2-carbothioamide (CID 81199502) is 3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]pyridine-2-carbothioamide?
The canonical SMILES for 3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]pyridine-2-carbothioamide is CN1CCCC2CN(Cc3cccnc3C(N)=S)CCC21.
What is the InChIKey of 3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]pyridine-2-carbothioamide?
The InChIKey is IWLANELBRHIDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4S/c1-19-8-3-5-12-10-20(9-6-14(12)19)11-13-4-2-7-18-15(13)16(17)21/h2,4,7,12,14H,3,5-6,8-11H2,1H3,(H2,17,21).
What are the key properties of 3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]pyridine-2-carbothioamide?
3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]pyridine-2-carbothioamide has a molecular weight of 304.46 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 81199502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).