(1-oxo-1-piperidin-1-ylpropan-2-yl) N'-aminocarbamimidothioate

C9H18N4OS — CID 77060288

IUPAC(1-oxo-1-piperidin-1-ylpropan-2-yl) N'-aminocarbamimidothioate
SMILESCC(SC(N)=NN)C(=O)N1CCCCC1
InChIInChI=1S/C9H18N4OS/c1-7(15-9(10)12-11)8(14)13-5-3-2-4-6-13/h7H,2-6,11H2,1H3,(H2,10,12)
InChIKeyIGACSWWXFDPNDF-UHFFFAOYSA-N
MW230.34 g/mol
LogP0.31
Rot. Bonds2

About (1-oxo-1-piperidin-1-ylpropan-2-yl) N'-aminocarbamimidothioate

(1-oxo-1-piperidin-1-ylpropan-2-yl) N'-aminocarbamimidothioate (PubChem CID 77060288) has the molecular formula C9H18N4OS and a molecular weight of 230.34 g/mol. Its IUPAC name is (1-oxo-1-piperidin-1-ylpropan-2-yl) N'-aminocarbamimidothioate.

Molecular Properties

Compound Name(1-oxo-1-piperidin-1-ylpropan-2-yl) N'-aminocarbamimidothioate
PubChem CID77060288
Molecular FormulaC9H18N4OS
Molecular Weight230.34 g/mol
Exact Mass230.12
IUPAC Name(1-oxo-1-piperidin-1-ylpropan-2-yl) N'-aminocarbamimidothioate
SMILESCC(SC(N)=NN)C(=O)N1CCCCC1
InChIInChI=1S/C9H18N4OS/c1-7(15-9(10)12-11)8(14)13-5-3-2-4-6-13/h7H,2-6,11H2,1H3,(H2,10,12)
InChIKeyIGACSWWXFDPNDF-UHFFFAOYSA-N
XLogP0.31
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 50.31
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 (1-oxo-1-piperidin-1-ylpropan-2-yl) N'-aminocarbamimidothioate?
The IUPAC name of (1-oxo-1-piperidin-1-ylpropan-2-yl) N'-aminocarbamimidothioate (CID 77060288) is (1-oxo-1-piperidin-1-ylpropan-2-yl) N'-aminocarbamimidothioate.
What is the SMILES notation for (1-oxo-1-piperidin-1-ylpropan-2-yl) N'-aminocarbamimidothioate?
The canonical SMILES for (1-oxo-1-piperidin-1-ylpropan-2-yl) N'-aminocarbamimidothioate is CC(SC(N)=NN)C(=O)N1CCCCC1.
What is the InChIKey of (1-oxo-1-piperidin-1-ylpropan-2-yl) N'-aminocarbamimidothioate?
The InChIKey is IGACSWWXFDPNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4OS/c1-7(15-9(10)12-11)8(14)13-5-3-2-4-6-13/h7H,2-6,11H2,1H3,(H2,10,12).
What are the key properties of (1-oxo-1-piperidin-1-ylpropan-2-yl) N'-aminocarbamimidothioate?
(1-oxo-1-piperidin-1-ylpropan-2-yl) N'-aminocarbamimidothioate has a molecular weight of 230.34 g/mol, XLogP of 0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-piperidin-1-ylpropan-2-yl) N'-aminocarbamimidothioate is sourced from PubChem (CID 77060288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).