2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-[(2-hydroxy-5-nitrophenyl)methylidene]carbamimidothioate

C18H24N4O3S — CID 3334478

IUPAC2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-[(2-hydroxy-5-nitrophenyl)methylidene]carbamimidothioate
SMILES[H]/N=C(\N=Cc1cc([N+](=O)[O-])ccc1O)SCC1CCCN2CCCCC12
InChIInChI=1S/C18H24N4O3S/c19-18(20-11-14-10-15(22(24)25)6-7-17(14)23)26-12-13-4-3-9-21-8-2-1-5-16(13)21/h6-7,10-11,13,16,19,23H,1-5,8-9,12H2/b19-18+,20-11?
InChIKeyWLHXYODDKCAAPL-UQKTUQNUSA-N
MW376.48 g/mol
LogP3.65
Rot. Bonds4

About 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-[(2-hydroxy-5-nitrophenyl)methylidene]carbamimidothioate

2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-[(2-hydroxy-5-nitrophenyl)methylidene]carbamimidothioate (PubChem CID 3334478) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-[(2-hydroxy-5-nitrophenyl)methylidene]carbamimidothioate.

Molecular Properties

Compound Name2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-[(2-hydroxy-5-nitrophenyl)methylidene]carbamimidothioate
PubChem CID3334478
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Name2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-[(2-hydroxy-5-nitrophenyl)methylidene]carbamimidothioate
SMILES[H]/N=C(\N=Cc1cc([N+](=O)[O-])ccc1O)SCC1CCCN2CCCCC12
InChIInChI=1S/C18H24N4O3S/c19-18(20-11-14-10-15(22(24)25)6-7-17(14)23)26-12-13-4-3-9-21-8-2-1-5-16(13)21/h6-7,10-11,13,16,19,23H,1-5,8-9,12H2/b19-18+,20-11?
InChIKeyWLHXYODDKCAAPL-UQKTUQNUSA-N
XLogP3.65
TPSA102.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-[(2-hydroxy-5-nitrophenyl)methylidene]carbamimidothioate?
The IUPAC name of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-[(2-hydroxy-5-nitrophenyl)methylidene]carbamimidothioate (CID 3334478) is 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-[(2-hydroxy-5-nitrophenyl)methylidene]carbamimidothioate.
What is the SMILES notation for 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-[(2-hydroxy-5-nitrophenyl)methylidene]carbamimidothioate?
The canonical SMILES for 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-[(2-hydroxy-5-nitrophenyl)methylidene]carbamimidothioate is [H]/N=C(\N=Cc1cc([N+](=O)[O-])ccc1O)SCC1CCCN2CCCCC12.
What is the InChIKey of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-[(2-hydroxy-5-nitrophenyl)methylidene]carbamimidothioate?
The InChIKey is WLHXYODDKCAAPL-UQKTUQNUSA-N. The full InChI is InChI=1S/C18H24N4O3S/c19-18(20-11-14-10-15(22(24)25)6-7-17(14)23)26-12-13-4-3-9-21-8-2-1-5-16(13)21/h6-7,10-11,13,16,19,23H,1-5,8-9,12H2/b19-18+,20-11?.
What are the key properties of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-[(2-hydroxy-5-nitrophenyl)methylidene]carbamimidothioate?
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-[(2-hydroxy-5-nitrophenyl)methylidene]carbamimidothioate has a molecular weight of 376.48 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-[(2-hydroxy-5-nitrophenyl)methylidene]carbamimidothioate is sourced from PubChem (CID 3334478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).