3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide

C16H23N3S — CID 79932866

IUPAC3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide
SMILESNC(=S)c1cccc(CN2CCN3CCCCC3C2)c1
InChIInChI=1S/C16H23N3S/c17-16(20)14-5-3-4-13(10-14)11-18-8-9-19-7-2-1-6-15(19)12-18/h3-5,10,15H,1-2,6-9,11-12H2,(H2,17,20)
InChIKeyRETRTZSUYHMQFS-UHFFFAOYSA-N
MW289.45 g/mol
LogP1.99
Rot. Bonds3

About 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide

3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide (PubChem CID 79932866) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide
PubChem CID79932866
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide
SMILESNC(=S)c1cccc(CN2CCN3CCCCC3C2)c1
InChIInChI=1S/C16H23N3S/c17-16(20)14-5-3-4-13(10-14)11-18-8-9-19-7-2-1-6-15(19)12-18/h3-5,10,15H,1-2,6-9,11-12H2,(H2,17,20)
InChIKeyRETRTZSUYHMQFS-UHFFFAOYSA-N
XLogP1.99
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 51.99
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

3-(pyrrolidin-1-ylmethyl)benzenecarbothioamide
CID 24694260
3-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 62941703
(9aR)-2-benzyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 86333935
3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide
CID 79174621
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide
CID 79931950
1-[(3-carbamothioylphenyl)methyl]piperidine-4-carboxamide
CID 24696058
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-N'-hydroxybenzenecarboximidamide
CID 79918391
3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 64599126
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide
CID 79938287
5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-2-bromoaniline
CID 115557249
3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 63169839
3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarbothioamide
CID 116634853

Frequently Asked Questions

What is the IUPAC name of 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide?
The IUPAC name of 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide (CID 79932866) is 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide.
What is the SMILES notation for 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide?
The canonical SMILES for 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide is NC(=S)c1cccc(CN2CCN3CCCCC3C2)c1.
What is the InChIKey of 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide?
The InChIKey is RETRTZSUYHMQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c17-16(20)14-5-3-4-13(10-14)11-18-8-9-19-7-2-1-6-15(19)12-18/h3-5,10,15H,1-2,6-9,11-12H2,(H2,17,20).
What are the key properties of 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide?
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide has a molecular weight of 289.45 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide is sourced from PubChem (CID 79932866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).