7,8-dimethyl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one

C8H13N3OS — CID 82996444

IUPAC7,8-dimethyl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one
SMILESCC1CC2(CN1C)NC(=S)NC2=O
InChIInChI=1S/C8H13N3OS/c1-5-3-8(4-11(5)2)6(12)9-7(13)10-8/h5H,3-4H2,1-2H3,(H2,9,10,12,13)
InChIKeyQSIHJCKRQSCZNS-UHFFFAOYSA-N
MW199.28 g/mol
LogP-0.55
Rot. Bonds

About 7,8-dimethyl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one

7,8-dimethyl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one (PubChem CID 82996444) has the molecular formula C8H13N3OS and a molecular weight of 199.28 g/mol. Its IUPAC name is 7,8-dimethyl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one.

Molecular Properties

Compound Name7,8-dimethyl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one
PubChem CID82996444
Molecular FormulaC8H13N3OS
Molecular Weight199.28 g/mol
Exact Mass199.08
IUPAC Name7,8-dimethyl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one
SMILESCC1CC2(CN1C)NC(=S)NC2=O
InChIInChI=1S/C8H13N3OS/c1-5-3-8(4-11(5)2)6(12)9-7(13)10-8/h5H,3-4H2,1-2H3,(H2,9,10,12,13)
InChIKeyQSIHJCKRQSCZNS-UHFFFAOYSA-N
XLogP-0.55
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 5-0.55
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 7,8-dimethyl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one?
The IUPAC name of 7,8-dimethyl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one (CID 82996444) is 7,8-dimethyl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one.
What is the SMILES notation for 7,8-dimethyl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one?
The canonical SMILES for 7,8-dimethyl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one is CC1CC2(CN1C)NC(=S)NC2=O.
What is the InChIKey of 7,8-dimethyl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one?
The InChIKey is QSIHJCKRQSCZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3OS/c1-5-3-8(4-11(5)2)6(12)9-7(13)10-8/h5H,3-4H2,1-2H3,(H2,9,10,12,13).
What are the key properties of 7,8-dimethyl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one?
7,8-dimethyl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one has a molecular weight of 199.28 g/mol, XLogP of -0.55, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-2-sulfanylidene-1,3,7-triazaspiro[4.4]nonan-4-one is sourced from PubChem (CID 82996444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).