2-(3-aminopropyl)piperidine-1-carbodithioic acid

C9H18N2S2 — CID 87556906

IUPAC2-(3-aminopropyl)piperidine-1-carbodithioic acid
SMILESNCCCC1CCCCN1C(=S)S
InChIInChI=1S/C9H18N2S2/c10-6-3-5-8-4-1-2-7-11(8)9(12)13/h8H,1-7,10H2,(H,12,13)
InChIKeyOKHBZWHIIQGIJV-UHFFFAOYSA-N
MW218.39 g/mol
LogP1.79
Rot. Bonds3

About 2-(3-aminopropyl)piperidine-1-carbodithioic acid

2-(3-aminopropyl)piperidine-1-carbodithioic acid (PubChem CID 87556906) has the molecular formula C9H18N2S2 and a molecular weight of 218.39 g/mol. Its IUPAC name is 2-(3-aminopropyl)piperidine-1-carbodithioic acid.

Molecular Properties

Compound Name2-(3-aminopropyl)piperidine-1-carbodithioic acid
PubChem CID87556906
Molecular FormulaC9H18N2S2
Molecular Weight218.39 g/mol
Exact Mass218.09
IUPAC Name2-(3-aminopropyl)piperidine-1-carbodithioic acid
SMILESNCCCC1CCCCN1C(=S)S
InChIInChI=1S/C9H18N2S2/c10-6-3-5-8-4-1-2-7-11(8)9(12)13/h8H,1-7,10H2,(H,12,13)
InChIKeyOKHBZWHIIQGIJV-UHFFFAOYSA-N
XLogP1.79
TPSA29.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.39
LogP ≤ 51.79
H-Bond Donors ≤ 52
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-(3-aminopropyl)-N-methylpiperidine-1-carboxamide
CID 82506005
[2-(3-aminopropyl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethanone
CID 79155943
tert-butyl (2R)-2-(3-aminopropyl)piperidine-1-carboxylate
CID 34178148
1-[2-(3-aminopropyl)pyrrolidin-1-yl]-2-cyclohexylethanone
CID 55241586
[2-(3-aminopropyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 63765952
[2-(2-aminoethyl)piperidin-1-yl]-cyclohexylmethanone
CID 63755194
1-[2-(3-aminopropyl)pyrrolidin-1-yl]pentan-1-one
CID 63767295
2-(3-aminopropyl)-N-cyclopropylpyrrolidine-1-carboxamide
CID 63767696
1-[2-(3-aminopropyl)pyrrolidin-1-yl]-3-methoxypropan-1-one
CID 63767297
2-propylpiperidine-1-carbothioamide
CID 83053270
[2-(3-aminopropyl)pyrrolidin-1-yl]-(1,1-dioxothian-2-yl)methanone
CID 104522504
1-[2-(2-aminoethyl)piperidin-1-yl]butan-1-one
CID 63754291

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropyl)piperidine-1-carbodithioic acid?
The IUPAC name of 2-(3-aminopropyl)piperidine-1-carbodithioic acid (CID 87556906) is 2-(3-aminopropyl)piperidine-1-carbodithioic acid.
What is the SMILES notation for 2-(3-aminopropyl)piperidine-1-carbodithioic acid?
The canonical SMILES for 2-(3-aminopropyl)piperidine-1-carbodithioic acid is NCCCC1CCCCN1C(=S)S.
What is the InChIKey of 2-(3-aminopropyl)piperidine-1-carbodithioic acid?
The InChIKey is OKHBZWHIIQGIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S2/c10-6-3-5-8-4-1-2-7-11(8)9(12)13/h8H,1-7,10H2,(H,12,13).
What are the key properties of 2-(3-aminopropyl)piperidine-1-carbodithioic acid?
2-(3-aminopropyl)piperidine-1-carbodithioic acid has a molecular weight of 218.39 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropyl)piperidine-1-carbodithioic acid is sourced from PubChem (CID 87556906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).