piperidin-1-ylcarbamodithioic acid

C6H12N2S2 — CID 3038140

IUPACpiperidin-1-ylcarbamodithioic acid
SMILESS=C(S)NN1CCCCC1
InChIInChI=1S/C6H12N2S2/c9-6(10)7-8-4-2-1-3-5-8/h1-5H2,(H2,7,9,10)
InChIKeyAPGXDGZXGZROMN-UHFFFAOYSA-N
MW176.31 g/mol
LogP1.19
Rot. Bonds1

About piperidin-1-ylcarbamodithioic acid

piperidin-1-ylcarbamodithioic acid (PubChem CID 3038140) has the molecular formula C6H12N2S2 and a molecular weight of 176.31 g/mol. Its IUPAC name is piperidin-1-ylcarbamodithioic acid.

Molecular Properties

Compound Namepiperidin-1-ylcarbamodithioic acid
PubChem CID3038140
Molecular FormulaC6H12N2S2
Molecular Weight176.31 g/mol
Exact Mass176.04
IUPAC Namepiperidin-1-ylcarbamodithioic acid
SMILESS=C(S)NN1CCCCC1
InChIInChI=1S/C6H12N2S2/c9-6(10)7-8-4-2-1-3-5-8/h1-5H2,(H2,7,9,10)
InChIKeyAPGXDGZXGZROMN-UHFFFAOYSA-N
XLogP1.19
TPSA15.27 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.31
LogP ≤ 51.19
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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Frequently Asked Questions

What is the IUPAC name of piperidin-1-ylcarbamodithioic acid?
The IUPAC name of piperidin-1-ylcarbamodithioic acid (CID 3038140) is piperidin-1-ylcarbamodithioic acid.
What is the SMILES notation for piperidin-1-ylcarbamodithioic acid?
The canonical SMILES for piperidin-1-ylcarbamodithioic acid is S=C(S)NN1CCCCC1.
What is the InChIKey of piperidin-1-ylcarbamodithioic acid?
The InChIKey is APGXDGZXGZROMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2S2/c9-6(10)7-8-4-2-1-3-5-8/h1-5H2,(H2,7,9,10).
What are the key properties of piperidin-1-ylcarbamodithioic acid?
piperidin-1-ylcarbamodithioic acid has a molecular weight of 176.31 g/mol, XLogP of 1.19, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-1-ylcarbamodithioic acid is sourced from PubChem (CID 3038140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).