7-propan-2-yl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one

C9H15N3OS — CID 82997960

IUPAC7-propan-2-yl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one
SMILESCC(C)N1CCC2(C1)NC(=S)NC2=O
InChIInChI=1S/C9H15N3OS/c1-6(2)12-4-3-9(5-12)7(13)10-8(14)11-9/h6H,3-5H2,1-2H3,(H2,10,11,13,14)
InChIKeyKUMIHMJSZWHYBL-UHFFFAOYSA-N
MW213.31 g/mol
LogP-0.16
Rot. Bonds1

About 7-propan-2-yl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one

7-propan-2-yl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one (PubChem CID 82997960) has the molecular formula C9H15N3OS and a molecular weight of 213.31 g/mol. Its IUPAC name is 7-propan-2-yl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one.

Molecular Properties

Compound Name7-propan-2-yl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one
PubChem CID82997960
Molecular FormulaC9H15N3OS
Molecular Weight213.31 g/mol
Exact Mass213.09
IUPAC Name7-propan-2-yl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one
SMILESCC(C)N1CCC2(C1)NC(=S)NC2=O
InChIInChI=1S/C9H15N3OS/c1-6(2)12-4-3-9(5-12)7(13)10-8(14)11-9/h6H,3-5H2,1-2H3,(H2,10,11,13,14)
InChIKeyKUMIHMJSZWHYBL-UHFFFAOYSA-N
XLogP-0.16
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.31
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-propan-2-yl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one?
The IUPAC name of 7-propan-2-yl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one (CID 82997960) is 7-propan-2-yl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one.
What is the SMILES notation for 7-propan-2-yl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one?
The canonical SMILES for 7-propan-2-yl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one is CC(C)N1CCC2(C1)NC(=S)NC2=O.
What is the InChIKey of 7-propan-2-yl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one?
The InChIKey is KUMIHMJSZWHYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3OS/c1-6(2)12-4-3-9(5-12)7(13)10-8(14)11-9/h6H,3-5H2,1-2H3,(H2,10,11,13,14).
What are the key properties of 7-propan-2-yl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one?
7-propan-2-yl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one has a molecular weight of 213.31 g/mol, XLogP of -0.16, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propan-2-yl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one is sourced from PubChem (CID 82997960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).