3-amino-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline-2-thione

C8H15N3S — CID 130141413

IUPAC3-amino-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline-2-thione
SMILESNC1NC2CCCCC2NC1=S
InChIInChI=1S/C8H15N3S/c9-7-8(12)11-6-4-2-1-3-5(6)10-7/h5-7,10H,1-4,9H2,(H,11,12)
InChIKeyAINWNCYZWDILAU-UHFFFAOYSA-N
MW185.30 g/mol
LogP0.10
Rot. Bonds

About 3-amino-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline-2-thione

3-amino-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline-2-thione (PubChem CID 130141413) has the molecular formula C8H15N3S and a molecular weight of 185.30 g/mol. Its IUPAC name is 3-amino-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline-2-thione.

Molecular Properties

Compound Name3-amino-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline-2-thione
PubChem CID130141413
Molecular FormulaC8H15N3S
Molecular Weight185.30 g/mol
Exact Mass185.10
IUPAC Name3-amino-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline-2-thione
SMILESNC1NC2CCCCC2NC1=S
InChIInChI=1S/C8H15N3S/c9-7-8(12)11-6-4-2-1-3-5(6)10-7/h5-7,10H,1-4,9H2,(H,11,12)
InChIKeyAINWNCYZWDILAU-UHFFFAOYSA-N
XLogP0.10
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.30
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-amino-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline-2-thione with MolForge

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Launch Full Analysis

Related Compounds

(1R,6S)-7-azabicyclo[4.1.0]heptane
CID 637980
2,3-dichloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline
CID 67478393
(2S,3S,4aR,8aR)-2,3-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline
CID 102313628
(3R,4aR,8aR)-3-cyclopentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one
CID 102434737
2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
CID 5242210
1,2,3,4,4a,5,5a,6,7,8,9,9a,10,10a-tetradecahydrophenazine;1,3-diazinane
CID 67866856
6-amino-2-methyl-1,3-diazinane-4-thione
CID 72728890
33,34,35,36,37,38,39,40-octazanonacyclo[28.2.1.12,5.16,9.110,13.114,17.118,21.122,25.126,29]tetracontane
CID 90995297
3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one
CID 76844693
2-(1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylideneamino)ethanamine
CID 136966018
(4aS,8aS)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazine-2-thione
CID 131144176
(4aR,8aR)-2,3-dinaphthalen-1-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline
CID 11303938

Frequently Asked Questions

What is the IUPAC name of 3-amino-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline-2-thione?
The IUPAC name of 3-amino-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline-2-thione (CID 130141413) is 3-amino-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline-2-thione.
What is the SMILES notation for 3-amino-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline-2-thione?
The canonical SMILES for 3-amino-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline-2-thione is NC1NC2CCCCC2NC1=S.
What is the InChIKey of 3-amino-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline-2-thione?
The InChIKey is AINWNCYZWDILAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3S/c9-7-8(12)11-6-4-2-1-3-5(6)10-7/h5-7,10H,1-4,9H2,(H,11,12).
What are the key properties of 3-amino-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline-2-thione?
3-amino-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline-2-thione has a molecular weight of 185.30 g/mol, XLogP of 0.10, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline-2-thione is sourced from PubChem (CID 130141413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).