1-[7-(dimethylaminosulfanyl)-2,7-diazaspiro[3.5]nonan-2-yl]-2-(methylamino)ethanone

C12H24N4OS — CID 166894989

IUPAC1-[7-(dimethylaminosulfanyl)-2,7-diazaspiro[3.5]nonan-2-yl]-2-(methylamino)ethanone
SMILESCNCC(=O)N1CC2(CCN(SN(C)C)CC2)C1
InChIInChI=1S/C12H24N4OS/c1-13-8-11(17)15-9-12(10-15)4-6-16(7-5-12)18-14(2)3/h13H,4-10H2,1-3H3
InChIKeyCGICZSPIAIIWJT-UHFFFAOYSA-N
MW272.42 g/mol
LogP0.25
Rot. Bonds4

About 1-[7-(dimethylaminosulfanyl)-2,7-diazaspiro[3.5]nonan-2-yl]-2-(methylamino)ethanone

1-[7-(dimethylaminosulfanyl)-2,7-diazaspiro[3.5]nonan-2-yl]-2-(methylamino)ethanone (PubChem CID 166894989) has the molecular formula C12H24N4OS and a molecular weight of 272.42 g/mol. Its IUPAC name is 1-[7-(dimethylaminosulfanyl)-2,7-diazaspiro[3.5]nonan-2-yl]-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-[7-(dimethylaminosulfanyl)-2,7-diazaspiro[3.5]nonan-2-yl]-2-(methylamino)ethanone
PubChem CID166894989
Molecular FormulaC12H24N4OS
Molecular Weight272.42 g/mol
Exact Mass272.17
IUPAC Name1-[7-(dimethylaminosulfanyl)-2,7-diazaspiro[3.5]nonan-2-yl]-2-(methylamino)ethanone
SMILESCNCC(=O)N1CC2(CCN(SN(C)C)CC2)C1
InChIInChI=1S/C12H24N4OS/c1-13-8-11(17)15-9-12(10-15)4-6-16(7-5-12)18-14(2)3/h13H,4-10H2,1-3H3
InChIKeyCGICZSPIAIIWJT-UHFFFAOYSA-N
XLogP0.25
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(dimethylaminosulfanyl)-2,7-diazaspiro[3.5]nonan-2-yl]-2-(methylamino)ethanone?
The IUPAC name of 1-[7-(dimethylaminosulfanyl)-2,7-diazaspiro[3.5]nonan-2-yl]-2-(methylamino)ethanone (CID 166894989) is 1-[7-(dimethylaminosulfanyl)-2,7-diazaspiro[3.5]nonan-2-yl]-2-(methylamino)ethanone.
What is the SMILES notation for 1-[7-(dimethylaminosulfanyl)-2,7-diazaspiro[3.5]nonan-2-yl]-2-(methylamino)ethanone?
The canonical SMILES for 1-[7-(dimethylaminosulfanyl)-2,7-diazaspiro[3.5]nonan-2-yl]-2-(methylamino)ethanone is CNCC(=O)N1CC2(CCN(SN(C)C)CC2)C1.
What is the InChIKey of 1-[7-(dimethylaminosulfanyl)-2,7-diazaspiro[3.5]nonan-2-yl]-2-(methylamino)ethanone?
The InChIKey is CGICZSPIAIIWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4OS/c1-13-8-11(17)15-9-12(10-15)4-6-16(7-5-12)18-14(2)3/h13H,4-10H2,1-3H3.
What are the key properties of 1-[7-(dimethylaminosulfanyl)-2,7-diazaspiro[3.5]nonan-2-yl]-2-(methylamino)ethanone?
1-[7-(dimethylaminosulfanyl)-2,7-diazaspiro[3.5]nonan-2-yl]-2-(methylamino)ethanone has a molecular weight of 272.42 g/mol, XLogP of 0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(dimethylaminosulfanyl)-2,7-diazaspiro[3.5]nonan-2-yl]-2-(methylamino)ethanone is sourced from PubChem (CID 166894989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).