S-(2-aminoethyl) piperidine-1-carbothioate

C8H16N2OS — CID 19851804

IUPACS-(2-aminoethyl) piperidine-1-carbothioate
SMILESNCCSC(=O)N1CCCCC1
InChIInChI=1S/C8H16N2OS/c9-4-7-12-8(11)10-5-2-1-3-6-10/h1-7,9H2
InChIKeyGWRZBVOUQRBUJC-UHFFFAOYSA-N
MW188.30 g/mol
LogP1.28
Rot. Bonds2

About S-(2-aminoethyl) piperidine-1-carbothioate

S-(2-aminoethyl) piperidine-1-carbothioate (PubChem CID 19851804) has the molecular formula C8H16N2OS and a molecular weight of 188.30 g/mol. Its IUPAC name is S-(2-aminoethyl) piperidine-1-carbothioate.

Molecular Properties

Compound NameS-(2-aminoethyl) piperidine-1-carbothioate
PubChem CID19851804
Molecular FormulaC8H16N2OS
Molecular Weight188.30 g/mol
Exact Mass188.10
IUPAC NameS-(2-aminoethyl) piperidine-1-carbothioate
SMILESNCCSC(=O)N1CCCCC1
InChIInChI=1S/C8H16N2OS/c9-4-7-12-8(11)10-5-2-1-3-6-10/h1-7,9H2
InChIKeyGWRZBVOUQRBUJC-UHFFFAOYSA-N
XLogP1.28
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.30
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(2-aminoethyl) piperidine-1-carbothioate?
The IUPAC name of S-(2-aminoethyl) piperidine-1-carbothioate (CID 19851804) is S-(2-aminoethyl) piperidine-1-carbothioate.
What is the SMILES notation for S-(2-aminoethyl) piperidine-1-carbothioate?
The canonical SMILES for S-(2-aminoethyl) piperidine-1-carbothioate is NCCSC(=O)N1CCCCC1.
What is the InChIKey of S-(2-aminoethyl) piperidine-1-carbothioate?
The InChIKey is GWRZBVOUQRBUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2OS/c9-4-7-12-8(11)10-5-2-1-3-6-10/h1-7,9H2.
What are the key properties of S-(2-aminoethyl) piperidine-1-carbothioate?
S-(2-aminoethyl) piperidine-1-carbothioate has a molecular weight of 188.30 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-aminoethyl) piperidine-1-carbothioate is sourced from PubChem (CID 19851804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).