diazanium;4-[3-(1-dithiocarboxypiperidin-4-yl)propyl]piperidine-1-carbodithioic acid

C15H34N4S4+2 — CID 126960093

IUPACdiazanium;4-[3-(1-dithiocarboxypiperidin-4-yl)propyl]piperidine-1-carbodithioic acid
SMILESS=C(S)N1CCC(CCCC2CCN(C(=S)S)CC2)CC1.[NH4+].[NH4+]
InChIInChI=1S/C15H26N2S4.2H3N/c18-14(19)16-8-4-12(5-9-16)2-1-3-13-6-10-17(11-7-13)15(20)21;;/h12-13H,1-11H2,(H,18,19)(H,20,21);2*1H3/p+2
InChIKeyZSKGIEKJVHLYEJ-UHFFFAOYSA-P
MW398.73 g/mol
LogP4.76
Rot. Bonds4

About diazanium;4-[3-(1-dithiocarboxypiperidin-4-yl)propyl]piperidine-1-carbodithioic acid

diazanium;4-[3-(1-dithiocarboxypiperidin-4-yl)propyl]piperidine-1-carbodithioic acid (PubChem CID 126960093) has the molecular formula C15H34N4S4+2 and a molecular weight of 398.73 g/mol. Its IUPAC name is diazanium;4-[3-(1-dithiocarboxypiperidin-4-yl)propyl]piperidine-1-carbodithioic acid.

Molecular Properties

Compound Namediazanium;4-[3-(1-dithiocarboxypiperidin-4-yl)propyl]piperidine-1-carbodithioic acid
PubChem CID126960093
Molecular FormulaC15H34N4S4+2
Molecular Weight398.73 g/mol
Exact Mass398.17
IUPAC Namediazanium;4-[3-(1-dithiocarboxypiperidin-4-yl)propyl]piperidine-1-carbodithioic acid
SMILESS=C(S)N1CCC(CCCC2CCN(C(=S)S)CC2)CC1.[NH4+].[NH4+]
InChIInChI=1S/C15H26N2S4.2H3N/c18-14(19)16-8-4-12(5-9-16)2-1-3-13-6-10-17(11-7-13)15(20)21;;/h12-13H,1-11H2,(H,18,19)(H,20,21);2*1H3/p+2
InChIKeyZSKGIEKJVHLYEJ-UHFFFAOYSA-P
XLogP4.76
TPSA79.48 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.73
LogP ≤ 54.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,2,2-tribromo-1-[4-[3-[1-(2,2,2-tribromoacetyl)piperidin-4-yl]propyl]piperidin-1-yl]ethanone
CID 20741078
2-methyl-1-[4-[3-[1-(2-methylprop-2-enoyl)piperidin-4-yl]propyl]piperidin-1-yl]prop-2-en-1-one
CID 91694707
bis[4-(4-hydroxybutyl)piperidin-1-yl]methanone
CID 151322497
N-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-[3-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioyl]piperidin-4-yl]propyl]piperidine-1-carbothioamide
CID 99935832
4-(cyclohexylmethyl)piperazine-1-carbodithioic acid
CID 155294687
1-(4-heptylpiperidin-1-yl)ethanone
CID 155216374
sodium pyrrolidine-1-carbodithioic acid
CID 54605882
bismuthane;(3S)-3-fluoropyrrolidine-1-carbodithioic acid
CID 174724747
1-[4-[3-(methylamino)propyl]piperidin-1-yl]ethanone
CID 166684108
4-[3-(methylamino)propyl]piperidine-1-carboxylic acid
CID 154017805
4-butyl-N,N-di(propan-2-yl)piperidine-1-carboxamide
CID 22970129
1-(3-methylbut-1-en-2-yl)-4-pentylpiperidine
CID 164552160

Frequently Asked Questions

What is the IUPAC name of diazanium;4-[3-(1-dithiocarboxypiperidin-4-yl)propyl]piperidine-1-carbodithioic acid?
The IUPAC name of diazanium;4-[3-(1-dithiocarboxypiperidin-4-yl)propyl]piperidine-1-carbodithioic acid (CID 126960093) is diazanium;4-[3-(1-dithiocarboxypiperidin-4-yl)propyl]piperidine-1-carbodithioic acid.
What is the SMILES notation for diazanium;4-[3-(1-dithiocarboxypiperidin-4-yl)propyl]piperidine-1-carbodithioic acid?
The canonical SMILES for diazanium;4-[3-(1-dithiocarboxypiperidin-4-yl)propyl]piperidine-1-carbodithioic acid is S=C(S)N1CCC(CCCC2CCN(C(=S)S)CC2)CC1.[NH4+].[NH4+].
What is the InChIKey of diazanium;4-[3-(1-dithiocarboxypiperidin-4-yl)propyl]piperidine-1-carbodithioic acid?
The InChIKey is ZSKGIEKJVHLYEJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C15H26N2S4.2H3N/c18-14(19)16-8-4-12(5-9-16)2-1-3-13-6-10-17(11-7-13)15(20)21;;/h12-13H,1-11H2,(H,18,19)(H,20,21);2*1H3/p+2.
What are the key properties of diazanium;4-[3-(1-dithiocarboxypiperidin-4-yl)propyl]piperidine-1-carbodithioic acid?
diazanium;4-[3-(1-dithiocarboxypiperidin-4-yl)propyl]piperidine-1-carbodithioic acid has a molecular weight of 398.73 g/mol, XLogP of 4.76, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium;4-[3-(1-dithiocarboxypiperidin-4-yl)propyl]piperidine-1-carbodithioic acid is sourced from PubChem (CID 126960093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).