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

C10H19N5OS — CID 83082773

IUPAC(1-oxo-1-piperidin-1-ylpropan-2-yl) N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SC(C)C(=O)N1CCCCC1
InChIInChI=1S/C10H19N5OS/c1-7(17-10(13)14-9(11)12)8(16)15-5-3-2-4-6-15/h7H,2-6H2,1H3,(H5,11,12,13,14)
InChIKeyPHOCZIPJXUYNLW-UHFFFAOYSA-N
MW257.36 g/mol
LogP0.33
Rot. Bonds2

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

(1-oxo-1-piperidin-1-ylpropan-2-yl) N-(diaminomethylidene)carbamimidothioate (PubChem CID 83082773) has the molecular formula C10H19N5OS and a molecular weight of 257.36 g/mol. Its IUPAC name is (1-oxo-1-piperidin-1-ylpropan-2-yl) N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name(1-oxo-1-piperidin-1-ylpropan-2-yl) N-(diaminomethylidene)carbamimidothioate
PubChem CID83082773
Molecular FormulaC10H19N5OS
Molecular Weight257.36 g/mol
Exact Mass257.13
IUPAC Name(1-oxo-1-piperidin-1-ylpropan-2-yl) N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SC(C)C(=O)N1CCCCC1
InChIInChI=1S/C10H19N5OS/c1-7(17-10(13)14-9(11)12)8(16)15-5-3-2-4-6-15/h7H,2-6H2,1H3,(H5,11,12,13,14)
InChIKeyPHOCZIPJXUYNLW-UHFFFAOYSA-N
XLogP0.33
TPSA108.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 50.33
H-Bond Donors ≤ 53
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) N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of (1-oxo-1-piperidin-1-ylpropan-2-yl) N-(diaminomethylidene)carbamimidothioate (CID 83082773) is (1-oxo-1-piperidin-1-ylpropan-2-yl) N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for (1-oxo-1-piperidin-1-ylpropan-2-yl) N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for (1-oxo-1-piperidin-1-ylpropan-2-yl) N-(diaminomethylidene)carbamimidothioate is [H]/N=C(\N=C(N)N)SC(C)C(=O)N1CCCCC1.
What is the InChIKey of (1-oxo-1-piperidin-1-ylpropan-2-yl) N-(diaminomethylidene)carbamimidothioate?
The InChIKey is PHOCZIPJXUYNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N5OS/c1-7(17-10(13)14-9(11)12)8(16)15-5-3-2-4-6-15/h7H,2-6H2,1H3,(H5,11,12,13,14).
What are the key properties of (1-oxo-1-piperidin-1-ylpropan-2-yl) N-(diaminomethylidene)carbamimidothioate?
(1-oxo-1-piperidin-1-ylpropan-2-yl) N-(diaminomethylidene)carbamimidothioate has a molecular weight of 257.36 g/mol, XLogP of 0.33, 2 rotatable bonds, 3 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) N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83082773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).