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

C16H22FN3S — CID 79921407

IUPAC3-fluoro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzenecarbothioamide
SMILESCC1CN2CCCCC2CN1c1ccc(C(N)=S)cc1F
InChIInChI=1S/C16H22FN3S/c1-11-9-19-7-3-2-4-13(19)10-20(11)15-6-5-12(16(18)21)8-14(15)17/h5-6,8,11,13H,2-4,7,9-10H2,1H3,(H2,18,21)
InChIKeyXXHOYDWCOZYDTJ-UHFFFAOYSA-N
MW307.44 g/mol
LogP2.52
Rot. Bonds2

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

3-fluoro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzenecarbothioamide (PubChem CID 79921407) has the molecular formula C16H22FN3S and a molecular weight of 307.44 g/mol. Its IUPAC name is 3-fluoro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzenecarbothioamide
PubChem CID79921407
Molecular FormulaC16H22FN3S
Molecular Weight307.44 g/mol
Exact Mass307.15
IUPAC Name3-fluoro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzenecarbothioamide
SMILESCC1CN2CCCCC2CN1c1ccc(C(N)=S)cc1F
InChIInChI=1S/C16H22FN3S/c1-11-9-19-7-3-2-4-13(19)10-20(11)15-6-5-12(16(18)21)8-14(15)17/h5-6,8,11,13H,2-4,7,9-10H2,1H3,(H2,18,21)
InChIKeyXXHOYDWCOZYDTJ-UHFFFAOYSA-N
XLogP2.52
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.52
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

(1S)-1-[3-fluoro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanol
CID 79921453
4-(2,3-dimethylpiperidin-1-yl)-3-fluorobenzenecarbothioamide
CID 62123242
3-methyl-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoic acid
CID 79918833
3-methyl-2-(2,3,5-trifluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79925682
3-fluoro-4-(3-methylpiperidin-1-yl)benzenecarbothioamide
CID 43657687
4-bromo-5-fluoro-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)aniline
CID 116736108
3-fluoro-4-(4-methylpiperidin-1-yl)benzenecarbothioamide
CID 43657662
2-(2-fluoro-5-methylphenyl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79931457
3-bromo-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzoic acid
CID 82800382
5-amino-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzamide
CID 79945394
2-(4-chloro-3-fluorophenyl)-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79926232
5-fluoro-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde
CID 79938707

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzenecarbothioamide (CID 79921407) is 3-fluoro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzenecarbothioamide is CC1CN2CCCCC2CN1c1ccc(C(N)=S)cc1F.
What is the InChIKey of 3-fluoro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzenecarbothioamide?
The InChIKey is XXHOYDWCOZYDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3S/c1-11-9-19-7-3-2-4-13(19)10-20(11)15-6-5-12(16(18)21)8-14(15)17/h5-6,8,11,13H,2-4,7,9-10H2,1H3,(H2,18,21).
What are the key properties of 3-fluoro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzenecarbothioamide?
3-fluoro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzenecarbothioamide has a molecular weight of 307.44 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzenecarbothioamide is sourced from PubChem (CID 79921407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).