1-methyl-4-sulfanylidene-1,3,8-triazaspiro[4.5]decan-2-one

C8H13N3OS — CID 154381119

IUPAC1-methyl-4-sulfanylidene-1,3,8-triazaspiro[4.5]decan-2-one
SMILESCN1C(=O)NC(=S)C12CCNCC2
InChIInChI=1S/C8H13N3OS/c1-11-7(12)10-6(13)8(11)2-4-9-5-3-8/h9H,2-5H2,1H3,(H,10,12,13)
InChIKeyLTHMVJSPEISMPZ-UHFFFAOYSA-N
MW199.28 g/mol
LogP0.09
Rot. Bonds

About 1-methyl-4-sulfanylidene-1,3,8-triazaspiro[4.5]decan-2-one

1-methyl-4-sulfanylidene-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 154381119) has the molecular formula C8H13N3OS and a molecular weight of 199.28 g/mol. Its IUPAC name is 1-methyl-4-sulfanylidene-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name1-methyl-4-sulfanylidene-1,3,8-triazaspiro[4.5]decan-2-one
PubChem CID154381119
Molecular FormulaC8H13N3OS
Molecular Weight199.28 g/mol
Exact Mass199.08
IUPAC Name1-methyl-4-sulfanylidene-1,3,8-triazaspiro[4.5]decan-2-one
SMILESCN1C(=O)NC(=S)C12CCNCC2
InChIInChI=1S/C8H13N3OS/c1-11-7(12)10-6(13)8(11)2-4-9-5-3-8/h9H,2-5H2,1H3,(H,10,12,13)
InChIKeyLTHMVJSPEISMPZ-UHFFFAOYSA-N
XLogP0.09
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 ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-1,3,9-triazaspiro[4.6]undecane-2,4-dione
CID 83880106
1-methyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 83873875
1-methyl-1,3-diazaspiro[4.4]nonane-2,4-dithione
CID 171384862
1-methyl-1,8-diazaspiro[4.5]decan-2-one
CID 66570377
1-methyl-4-propan-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one
CID 121229524
2-methyl-2,7-diazaspiro[3.5]nonan-3-one;hydrochloride
CID 135392414
1-butyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 142170444
4-methyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one;hydrochloride
CID 138039858
1-methyl-4-sulfanyl-1,3,8-triazaspiro[4.5]decan-2-one
CID 141162752
2-methyl-1,2,8-triazaspiro[4.5]decan-3-one
CID 89310977
3-methyl-2-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 86277613
4-methyl-4,7-diazaspiro[2.5]octane-5,8-dione
CID 66936393

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-sulfanylidene-1,3,8-triazaspiro[4.5]decan-2-one?
The IUPAC name of 1-methyl-4-sulfanylidene-1,3,8-triazaspiro[4.5]decan-2-one (CID 154381119) is 1-methyl-4-sulfanylidene-1,3,8-triazaspiro[4.5]decan-2-one.
What is the SMILES notation for 1-methyl-4-sulfanylidene-1,3,8-triazaspiro[4.5]decan-2-one?
The canonical SMILES for 1-methyl-4-sulfanylidene-1,3,8-triazaspiro[4.5]decan-2-one is CN1C(=O)NC(=S)C12CCNCC2.
What is the InChIKey of 1-methyl-4-sulfanylidene-1,3,8-triazaspiro[4.5]decan-2-one?
The InChIKey is LTHMVJSPEISMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3OS/c1-11-7(12)10-6(13)8(11)2-4-9-5-3-8/h9H,2-5H2,1H3,(H,10,12,13).
What are the key properties of 1-methyl-4-sulfanylidene-1,3,8-triazaspiro[4.5]decan-2-one?
1-methyl-4-sulfanylidene-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 199.28 g/mol, XLogP of 0.09, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-sulfanylidene-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 154381119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).