piperidine;piperidin-1-ylcarbamothioic S-acid

C11H23N3OS — CID 21428311

IUPACpiperidine;piperidin-1-ylcarbamothioic S-acid
SMILESC1CCNCC1.O=C(S)NN1CCCCC1
InChIInChI=1S/C6H12N2OS.C5H11N/c9-6(10)7-8-4-2-1-3-5-8;1-2-4-6-5-3-1/h1-5H2,(H2,7,9,10);6H,1-5H2
InChIKeyKGVROVZLQDNUBM-UHFFFAOYSA-N
MW245.39 g/mol
LogP1.79
Rot. Bonds1

About piperidine;piperidin-1-ylcarbamothioic S-acid

piperidine;piperidin-1-ylcarbamothioic S-acid (PubChem CID 21428311) has the molecular formula C11H23N3OS and a molecular weight of 245.39 g/mol. Its IUPAC name is piperidine;piperidin-1-ylcarbamothioic S-acid.

Molecular Properties

Compound Namepiperidine;piperidin-1-ylcarbamothioic S-acid
PubChem CID21428311
Molecular FormulaC11H23N3OS
Molecular Weight245.39 g/mol
Exact Mass245.16
IUPAC Namepiperidine;piperidin-1-ylcarbamothioic S-acid
SMILESC1CCNCC1.O=C(S)NN1CCCCC1
InChIInChI=1S/C6H12N2OS.C5H11N/c9-6(10)7-8-4-2-1-3-5-8;1-2-4-6-5-3-1/h1-5H2,(H2,7,9,10);6H,1-5H2
InChIKeyKGVROVZLQDNUBM-UHFFFAOYSA-N
XLogP1.79
TPSA44.37 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of piperidine;piperidin-1-ylcarbamothioic S-acid?
The IUPAC name of piperidine;piperidin-1-ylcarbamothioic S-acid (CID 21428311) is piperidine;piperidin-1-ylcarbamothioic S-acid.
What is the SMILES notation for piperidine;piperidin-1-ylcarbamothioic S-acid?
The canonical SMILES for piperidine;piperidin-1-ylcarbamothioic S-acid is C1CCNCC1.O=C(S)NN1CCCCC1.
What is the InChIKey of piperidine;piperidin-1-ylcarbamothioic S-acid?
The InChIKey is KGVROVZLQDNUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2OS.C5H11N/c9-6(10)7-8-4-2-1-3-5-8;1-2-4-6-5-3-1/h1-5H2,(H2,7,9,10);6H,1-5H2.
What are the key properties of piperidine;piperidin-1-ylcarbamothioic S-acid?
piperidine;piperidin-1-ylcarbamothioic S-acid has a molecular weight of 245.39 g/mol, XLogP of 1.79, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for piperidine;piperidin-1-ylcarbamothioic S-acid is sourced from PubChem (CID 21428311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).