piperidine-1-carbothioate;piperidin-1-ium

C11H22N2OS — CID 88836625

IUPACpiperidine-1-carbothioate;piperidin-1-ium
SMILESC1CC[NH2+]CC1.O=C([S-])N1CCCCC1
InChIInChI=1S/C6H11NOS.C5H11N/c8-6(9)7-4-2-1-3-5-7;1-2-4-6-5-3-1/h1-5H2,(H,8,9);6H,1-5H2
InChIKeyXLNRNPFSYLSKMR-UHFFFAOYSA-N
MW230.38 g/mol
LogP0.87
Rot. Bonds

About piperidine-1-carbothioate;piperidin-1-ium

piperidine-1-carbothioate;piperidin-1-ium (PubChem CID 88836625) has the molecular formula C11H22N2OS and a molecular weight of 230.38 g/mol. Its IUPAC name is piperidine-1-carbothioate;piperidin-1-ium.

Molecular Properties

Compound Namepiperidine-1-carbothioate;piperidin-1-ium
PubChem CID88836625
Molecular FormulaC11H22N2OS
Molecular Weight230.38 g/mol
Exact Mass230.15
IUPAC Namepiperidine-1-carbothioate;piperidin-1-ium
SMILESC1CC[NH2+]CC1.O=C([S-])N1CCCCC1
InChIInChI=1S/C6H11NOS.C5H11N/c8-6(9)7-4-2-1-3-5-7;1-2-4-6-5-3-1/h1-5H2,(H,8,9);6H,1-5H2
InChIKeyXLNRNPFSYLSKMR-UHFFFAOYSA-N
XLogP0.87
TPSA36.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-Piperidin-1-ylpropyl)-1,3-diazinan-2-one
CID 44373963
Piperidine-1-carboselenoate;piperidin-1-ium
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Piperidinium 1-piperidinecarboxylate
CID 129826698
piperidine;piperidine-1-carbothioic S-acid
CID 13753276
Piperidine;piperidine-1-carboxylic acid
CID 15122514
2-Methylpiperidine-1-carbothioate;triethylazanium
CID 20490688
Piperidine;piperidine-1-carboxamide
CID 21403192
5-piperidin-1-ylpentylcarbamothioic S-acid
CID 88674571
Piperazine-1-carbaldehyde;piperidine
CID 142450231
Piperidine;1-piperidin-1-ylethanone
CID 157786647
Piperidine;piperidine-1-carbonyl chloride
CID 158287710
Piperidine;piperidine-1-carbaldehyde
CID 161371391

Frequently Asked Questions

What is the IUPAC name of piperidine-1-carbothioate;piperidin-1-ium?
The IUPAC name of piperidine-1-carbothioate;piperidin-1-ium (CID 88836625) is piperidine-1-carbothioate;piperidin-1-ium.
What is the SMILES notation for piperidine-1-carbothioate;piperidin-1-ium?
The canonical SMILES for piperidine-1-carbothioate;piperidin-1-ium is C1CC[NH2+]CC1.O=C([S-])N1CCCCC1.
What is the InChIKey of piperidine-1-carbothioate;piperidin-1-ium?
The InChIKey is XLNRNPFSYLSKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NOS.C5H11N/c8-6(9)7-4-2-1-3-5-7;1-2-4-6-5-3-1/h1-5H2,(H,8,9);6H,1-5H2.
What are the key properties of piperidine-1-carbothioate;piperidin-1-ium?
piperidine-1-carbothioate;piperidin-1-ium has a molecular weight of 230.38 g/mol, XLogP of 0.87, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for piperidine-1-carbothioate;piperidin-1-ium is sourced from PubChem (CID 88836625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).