piperidin-1-ylcarbamothioylsulfanyl N-piperidin-1-ylcarbamodithioate

C12H22N4S4 — CID 15210979

IUPACpiperidin-1-ylcarbamothioylsulfanyl N-piperidin-1-ylcarbamodithioate
SMILESS=C(NN1CCCCC1)SSC(=S)NN1CCCCC1
InChIInChI=1S/C12H22N4S4/c17-11(13-15-7-3-1-4-8-15)19-20-12(18)14-16-9-5-2-6-10-16/h1-10H2,(H,13,17)(H,14,18)
InChIKeyOITBHNQGBHNRCA-UHFFFAOYSA-N
MW350.60 g/mol
LogP2.92
Rot. Bonds2

About piperidin-1-ylcarbamothioylsulfanyl N-piperidin-1-ylcarbamodithioate

piperidin-1-ylcarbamothioylsulfanyl N-piperidin-1-ylcarbamodithioate (PubChem CID 15210979) has the molecular formula C12H22N4S4 and a molecular weight of 350.60 g/mol. Its IUPAC name is piperidin-1-ylcarbamothioylsulfanyl N-piperidin-1-ylcarbamodithioate.

Molecular Properties

Compound Namepiperidin-1-ylcarbamothioylsulfanyl N-piperidin-1-ylcarbamodithioate
PubChem CID15210979
Molecular FormulaC12H22N4S4
Molecular Weight350.60 g/mol
Exact Mass350.07
IUPAC Namepiperidin-1-ylcarbamothioylsulfanyl N-piperidin-1-ylcarbamodithioate
SMILESS=C(NN1CCCCC1)SSC(=S)NN1CCCCC1
InChIInChI=1S/C12H22N4S4/c17-11(13-15-7-3-1-4-8-15)19-20-12(18)14-16-9-5-2-6-10-16/h1-10H2,(H,13,17)(H,14,18)
InChIKeyOITBHNQGBHNRCA-UHFFFAOYSA-N
XLogP2.92
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.60
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of piperidin-1-ylcarbamothioylsulfanyl N-piperidin-1-ylcarbamodithioate?
The IUPAC name of piperidin-1-ylcarbamothioylsulfanyl N-piperidin-1-ylcarbamodithioate (CID 15210979) is piperidin-1-ylcarbamothioylsulfanyl N-piperidin-1-ylcarbamodithioate.
What is the SMILES notation for piperidin-1-ylcarbamothioylsulfanyl N-piperidin-1-ylcarbamodithioate?
The canonical SMILES for piperidin-1-ylcarbamothioylsulfanyl N-piperidin-1-ylcarbamodithioate is S=C(NN1CCCCC1)SSC(=S)NN1CCCCC1.
What is the InChIKey of piperidin-1-ylcarbamothioylsulfanyl N-piperidin-1-ylcarbamodithioate?
The InChIKey is OITBHNQGBHNRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S4/c17-11(13-15-7-3-1-4-8-15)19-20-12(18)14-16-9-5-2-6-10-16/h1-10H2,(H,13,17)(H,14,18).
What are the key properties of piperidin-1-ylcarbamothioylsulfanyl N-piperidin-1-ylcarbamodithioate?
piperidin-1-ylcarbamothioylsulfanyl N-piperidin-1-ylcarbamodithioate has a molecular weight of 350.60 g/mol, XLogP of 2.92, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-1-ylcarbamothioylsulfanyl N-piperidin-1-ylcarbamodithioate is sourced from PubChem (CID 15210979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).