2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanethioamide

C12H23N3S — CID 81199763

IUPAC2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanethioamide
SMILESCC(C(N)=S)N1CCC2C(CCCN2C)C1
InChIInChI=1S/C12H23N3S/c1-9(12(13)16)15-7-5-11-10(8-15)4-3-6-14(11)2/h9-11H,3-8H2,1-2H3,(H2,13,16)
InChIKeyNBFGLMPEMMQKOR-UHFFFAOYSA-N
MW241.40 g/mol
LogP1.08
Rot. Bonds2

About 2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanethioamide

2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanethioamide (PubChem CID 81199763) has the molecular formula C12H23N3S and a molecular weight of 241.40 g/mol. Its IUPAC name is 2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanethioamide.

Molecular Properties

Compound Name2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanethioamide
PubChem CID81199763
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC Name2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanethioamide
SMILESCC(C(N)=S)N1CCC2C(CCCN2C)C1
InChIInChI=1S/C12H23N3S/c1-9(12(13)16)15-7-5-11-10(8-15)4-3-6-14(11)2/h9-11H,3-8H2,1-2H3,(H2,13,16)
InChIKeyNBFGLMPEMMQKOR-UHFFFAOYSA-N
XLogP1.08
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 51.08
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

tert-butyl 2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate
CID 81199990
3-amino-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propan-1-ol
CID 104711109
1-methyl-N'-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboximidamide
CID 81199983
3-methyl-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)hexan-1-amine
CID 81198022
2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butanoic acid
CID 81199050
N,2-dimethyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butan-1-amine
CID 81206388
(3aR,7aS)-1-methyl-5-propan-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
CID 58315229
4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-N-(2-methylpropyl)pentan-1-amine
CID 81194990
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanethioamide
CID 79937889
3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)cyclobutan-1-amine
CID 81205762
2-amino-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propan-1-one
CID 81199953
3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanamide
CID 81198649

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanethioamide?
The IUPAC name of 2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanethioamide (CID 81199763) is 2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanethioamide.
What is the SMILES notation for 2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanethioamide?
The canonical SMILES for 2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanethioamide is CC(C(N)=S)N1CCC2C(CCCN2C)C1.
What is the InChIKey of 2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanethioamide?
The InChIKey is NBFGLMPEMMQKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S/c1-9(12(13)16)15-7-5-11-10(8-15)4-3-6-14(11)2/h9-11H,3-8H2,1-2H3,(H2,13,16).
What are the key properties of 2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanethioamide?
2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanethioamide has a molecular weight of 241.40 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanethioamide is sourced from PubChem (CID 81199763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).