1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-4-methylcyclohexane-1-carbothioamide

C15H22N2O2S — CID 103551887

IUPAC1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-4-methylcyclohexane-1-carbothioamide
SMILESCC1CCC(C(N)=S)(N2C(=O)C3CCC(C3)C2=O)CC1
InChIInChI=1S/C15H22N2O2S/c1-9-4-6-15(7-5-9,14(16)20)17-12(18)10-2-3-11(8-10)13(17)19/h9-11H,2-8H2,1H3,(H2,16,20)
InChIKeyXUOKYBGSHGACEX-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.01
Rot. Bonds2

About 1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-4-methylcyclohexane-1-carbothioamide

1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-4-methylcyclohexane-1-carbothioamide (PubChem CID 103551887) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-4-methylcyclohexane-1-carbothioamide.

Molecular Properties

Compound Name1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-4-methylcyclohexane-1-carbothioamide
PubChem CID103551887
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-4-methylcyclohexane-1-carbothioamide
SMILESCC1CCC(C(N)=S)(N2C(=O)C3CCC(C3)C2=O)CC1
InChIInChI=1S/C15H22N2O2S/c1-9-4-6-15(7-5-9,14(16)20)17-12(18)10-2-3-11(8-10)13(17)19/h9-11H,2-8H2,1H3,(H2,16,20)
InChIKeyXUOKYBGSHGACEX-UHFFFAOYSA-N
XLogP2.01
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-4-methylcyclohexane-1-carbothioamide
CID 103979554
1-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-4-methylcyclohexane-1-carbothioamide
CID 61124712
1-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-ethylcyclohexane-1-carbothioamide
CID 61122122
1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methylcyclohexane-1-carbothioamide
CID 79875974
4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-1-methylpiperidine-4-carbothioamide
CID 61123583
1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)cyclohexane-1-carbothioamide
CID 61124904
1-(4-methyl-2,6-dioxopiperidin-1-yl)cyclohexane-1-carbothioamide
CID 55156740
1-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexane-1-carbothioamide
CID 64837060
3-[1-(hydroxymethyl)cyclopropyl]-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103552347
1-(2,5-dioxopyrrolidin-1-yl)-4-methylcyclohexane-1-carboxylic acid
CID 61291058
(3R)-3-hydroxy-2-(7-methyl-3-oxo-2-azaspiro[3.5]nonan-2-yl)butanamide
CID 134244857
1-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)cyclopentane-1-carbothioamide
CID 61123119

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-4-methylcyclohexane-1-carbothioamide?
The IUPAC name of 1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-4-methylcyclohexane-1-carbothioamide (CID 103551887) is 1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-4-methylcyclohexane-1-carbothioamide.
What is the SMILES notation for 1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-4-methylcyclohexane-1-carbothioamide?
The canonical SMILES for 1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-4-methylcyclohexane-1-carbothioamide is CC1CCC(C(N)=S)(N2C(=O)C3CCC(C3)C2=O)CC1.
What is the InChIKey of 1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-4-methylcyclohexane-1-carbothioamide?
The InChIKey is XUOKYBGSHGACEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-9-4-6-15(7-5-9,14(16)20)17-12(18)10-2-3-11(8-10)13(17)19/h9-11H,2-8H2,1H3,(H2,16,20).
What are the key properties of 1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-4-methylcyclohexane-1-carbothioamide?
1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-4-methylcyclohexane-1-carbothioamide has a molecular weight of 294.42 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-4-methylcyclohexane-1-carbothioamide is sourced from PubChem (CID 103551887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).