N-butyl-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide

C14H27N3S — CID 115633568

IUPACN-butyl-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide
SMILESCCCCNC(=S)N1CC2CCCCN2CC1C
InChIInChI=1S/C14H27N3S/c1-3-4-8-15-14(18)17-11-13-7-5-6-9-16(13)10-12(17)2/h12-13H,3-11H2,1-2H3,(H,15,18)
InChIKeyLYLPXKCDABATII-UHFFFAOYSA-N
MW269.46 g/mol
LogP2.22
Rot. Bonds3

About N-butyl-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide

N-butyl-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide (PubChem CID 115633568) has the molecular formula C14H27N3S and a molecular weight of 269.46 g/mol. Its IUPAC name is N-butyl-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide.

Molecular Properties

Compound NameN-butyl-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide
PubChem CID115633568
Molecular FormulaC14H27N3S
Molecular Weight269.46 g/mol
Exact Mass269.19
IUPAC NameN-butyl-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide
SMILESCCCCNC(=S)N1CC2CCCCN2CC1C
InChIInChI=1S/C14H27N3S/c1-3-4-8-15-14(18)17-11-13-7-5-6-9-16(13)10-12(17)2/h12-13H,3-11H2,1-2H3,(H,15,18)
InChIKeyLYLPXKCDABATII-UHFFFAOYSA-N
XLogP2.22
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 ≤ 52.22
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-2-methylpiperidine-1-carbothioamide
CID 19653959
N,3-dimethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 116509403
N-cyclohexyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 116509404
N-butyl-2-propylpiperidine-1-carbothioamide
CID 104587654
ethyl 3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxylate
CID 78992352
N-(2-aminoethyl)-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-oxoacetamide
CID 79931298
2-ethyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)butanethioamide
CID 79922230
1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-1-one
CID 78959510
2-methyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)butanethioamide
CID 114292422
2-(ethylamino)-2-methyl-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propan-1-one
CID 79930660
1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pentane-1,4-dione
CID 79931310
N-butylazetidine-1-carbothioamide
CID 115576699

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide?
The IUPAC name of N-butyl-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide (CID 115633568) is N-butyl-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide.
What is the SMILES notation for N-butyl-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide?
The canonical SMILES for N-butyl-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide is CCCCNC(=S)N1CC2CCCCN2CC1C.
What is the InChIKey of N-butyl-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide?
The InChIKey is LYLPXKCDABATII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3S/c1-3-4-8-15-14(18)17-11-13-7-5-6-9-16(13)10-12(17)2/h12-13H,3-11H2,1-2H3,(H,15,18).
What are the key properties of N-butyl-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide?
N-butyl-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide has a molecular weight of 269.46 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide is sourced from PubChem (CID 115633568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).