(1-oxo-1-piperidin-1-ylpropan-2-yl) carbamimidothioate

C9H17N3OS — CID 60641915

IUPAC(1-oxo-1-piperidin-1-ylpropan-2-yl) carbamimidothioate
SMILES[H]/N=C(\N)SC(C)C(=O)N1CCCCC1
InChIInChI=1S/C9H17N3OS/c1-7(14-9(10)11)8(13)12-5-3-2-4-6-12/h7H,2-6H2,1H3,(H3,10,11)
InChIKeyRSXSHSIJSMFWSH-UHFFFAOYSA-N
MW215.32 g/mol
LogP1.01
Rot. Bonds2

About (1-oxo-1-piperidin-1-ylpropan-2-yl) carbamimidothioate

(1-oxo-1-piperidin-1-ylpropan-2-yl) carbamimidothioate (PubChem CID 60641915) has the molecular formula C9H17N3OS and a molecular weight of 215.32 g/mol. Its IUPAC name is (1-oxo-1-piperidin-1-ylpropan-2-yl) carbamimidothioate.

Molecular Properties

Compound Name(1-oxo-1-piperidin-1-ylpropan-2-yl) carbamimidothioate
PubChem CID60641915
Molecular FormulaC9H17N3OS
Molecular Weight215.32 g/mol
Exact Mass215.11
IUPAC Name(1-oxo-1-piperidin-1-ylpropan-2-yl) carbamimidothioate
SMILES[H]/N=C(\N)SC(C)C(=O)N1CCCCC1
InChIInChI=1S/C9H17N3OS/c1-7(14-9(10)11)8(13)12-5-3-2-4-6-12/h7H,2-6H2,1H3,(H3,10,11)
InChIKeyRSXSHSIJSMFWSH-UHFFFAOYSA-N
XLogP1.01
TPSA70.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-piperidin-1-ylpropan-2-yl) carbamimidothioate?
The IUPAC name of (1-oxo-1-piperidin-1-ylpropan-2-yl) carbamimidothioate (CID 60641915) is (1-oxo-1-piperidin-1-ylpropan-2-yl) carbamimidothioate.
What is the SMILES notation for (1-oxo-1-piperidin-1-ylpropan-2-yl) carbamimidothioate?
The canonical SMILES for (1-oxo-1-piperidin-1-ylpropan-2-yl) carbamimidothioate is [H]/N=C(\N)SC(C)C(=O)N1CCCCC1.
What is the InChIKey of (1-oxo-1-piperidin-1-ylpropan-2-yl) carbamimidothioate?
The InChIKey is RSXSHSIJSMFWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3OS/c1-7(14-9(10)11)8(13)12-5-3-2-4-6-12/h7H,2-6H2,1H3,(H3,10,11).
What are the key properties of (1-oxo-1-piperidin-1-ylpropan-2-yl) carbamimidothioate?
(1-oxo-1-piperidin-1-ylpropan-2-yl) carbamimidothioate has a molecular weight of 215.32 g/mol, XLogP of 1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-piperidin-1-ylpropan-2-yl) carbamimidothioate is sourced from PubChem (CID 60641915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).