1-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-4-phenyltetrazole-5-thione

C17H24N5S+ — CID 11925090

IUPAC1-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-4-phenyltetrazole-5-thione
SMILESS=c1n(C[NH+]2CCC[C@@H]3CCCC[C@@H]32)nnn1-c1ccccc1
InChIInChI=1S/C17H23N5S/c23-17-21(18-19-22(17)15-9-2-1-3-10-15)13-20-12-6-8-14-7-4-5-11-16(14)20/h1-3,9-10,14,16H,4-8,11-13H2/p+1/t14-,16-/m0/s1
InChIKeyBAEQVTWCJSMQDH-HOCLYGCPSA-O
MW330.48 g/mol
LogP1.99
Rot. Bonds3

About 1-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-4-phenyltetrazole-5-thione

1-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-4-phenyltetrazole-5-thione (PubChem CID 11925090) has the molecular formula C17H24N5S+ and a molecular weight of 330.48 g/mol. Its IUPAC name is 1-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-4-phenyltetrazole-5-thione.

Molecular Properties

Compound Name1-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-4-phenyltetrazole-5-thione
PubChem CID11925090
Molecular FormulaC17H24N5S+
Molecular Weight330.48 g/mol
Exact Mass330.17
IUPAC Name1-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-4-phenyltetrazole-5-thione
SMILESS=c1n(C[NH+]2CCC[C@@H]3CCCC[C@@H]32)nnn1-c1ccccc1
InChIInChI=1S/C17H23N5S/c23-17-21(18-19-22(17)15-9-2-1-3-10-15)13-20-12-6-8-14-7-4-5-11-16(14)20/h1-3,9-10,14,16H,4-8,11-13H2/p+1/t14-,16-/m0/s1
InChIKeyBAEQVTWCJSMQDH-HOCLYGCPSA-O
XLogP1.99
TPSA40.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-4-phenyltetrazole-5-thione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-4-phenyltetrazole-5-thione?
The IUPAC name of 1-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-4-phenyltetrazole-5-thione (CID 11925090) is 1-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-4-phenyltetrazole-5-thione.
What is the SMILES notation for 1-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-4-phenyltetrazole-5-thione?
The canonical SMILES for 1-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-4-phenyltetrazole-5-thione is S=c1n(C[NH+]2CCC[C@@H]3CCCC[C@@H]32)nnn1-c1ccccc1.
What is the InChIKey of 1-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-4-phenyltetrazole-5-thione?
The InChIKey is BAEQVTWCJSMQDH-HOCLYGCPSA-O. The full InChI is InChI=1S/C17H23N5S/c23-17-21(18-19-22(17)15-9-2-1-3-10-15)13-20-12-6-8-14-7-4-5-11-16(14)20/h1-3,9-10,14,16H,4-8,11-13H2/p+1/t14-,16-/m0/s1.
What are the key properties of 1-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-4-phenyltetrazole-5-thione?
1-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-4-phenyltetrazole-5-thione has a molecular weight of 330.48 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-4-phenyltetrazole-5-thione is sourced from PubChem (CID 11925090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).