(2-oxo-2-piperidin-1-ylethyl) N'-aminocarbamimidothioate

C8H16N4OS — CID 77060937

IUPAC(2-oxo-2-piperidin-1-ylethyl) N'-aminocarbamimidothioate
SMILESNN=C(N)SCC(=O)N1CCCCC1
InChIInChI=1S/C8H16N4OS/c9-8(11-10)14-6-7(13)12-4-2-1-3-5-12/h1-6,10H2,(H2,9,11)
InChIKeyNTBMWPKSGCVEBL-UHFFFAOYSA-N
MW216.31 g/mol
LogP-0.08
Rot. Bonds2

About (2-oxo-2-piperidin-1-ylethyl) N'-aminocarbamimidothioate

(2-oxo-2-piperidin-1-ylethyl) N'-aminocarbamimidothioate (PubChem CID 77060937) has the molecular formula C8H16N4OS and a molecular weight of 216.31 g/mol. Its IUPAC name is (2-oxo-2-piperidin-1-ylethyl) N'-aminocarbamimidothioate.

Molecular Properties

Compound Name(2-oxo-2-piperidin-1-ylethyl) N'-aminocarbamimidothioate
PubChem CID77060937
Molecular FormulaC8H16N4OS
Molecular Weight216.31 g/mol
Exact Mass216.10
IUPAC Name(2-oxo-2-piperidin-1-ylethyl) N'-aminocarbamimidothioate
SMILESNN=C(N)SCC(=O)N1CCCCC1
InChIInChI=1S/C8H16N4OS/c9-8(11-10)14-6-7(13)12-4-2-1-3-5-12/h1-6,10H2,(H2,9,11)
InChIKeyNTBMWPKSGCVEBL-UHFFFAOYSA-N
XLogP-0.08
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-piperidin-1-ylethyl) N'-aminocarbamimidothioate?
The IUPAC name of (2-oxo-2-piperidin-1-ylethyl) N'-aminocarbamimidothioate (CID 77060937) is (2-oxo-2-piperidin-1-ylethyl) N'-aminocarbamimidothioate.
What is the SMILES notation for (2-oxo-2-piperidin-1-ylethyl) N'-aminocarbamimidothioate?
The canonical SMILES for (2-oxo-2-piperidin-1-ylethyl) N'-aminocarbamimidothioate is NN=C(N)SCC(=O)N1CCCCC1.
What is the InChIKey of (2-oxo-2-piperidin-1-ylethyl) N'-aminocarbamimidothioate?
The InChIKey is NTBMWPKSGCVEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4OS/c9-8(11-10)14-6-7(13)12-4-2-1-3-5-12/h1-6,10H2,(H2,9,11).
What are the key properties of (2-oxo-2-piperidin-1-ylethyl) N'-aminocarbamimidothioate?
(2-oxo-2-piperidin-1-ylethyl) N'-aminocarbamimidothioate has a molecular weight of 216.31 g/mol, XLogP of -0.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-piperidin-1-ylethyl) N'-aminocarbamimidothioate is sourced from PubChem (CID 77060937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).