1-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-ethylcyclohexane-1-carbothioamide

C14H20N2O2S — CID 61122122

IUPAC1-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-ethylcyclohexane-1-carbothioamide
SMILESCCC1CCC(C(N)=S)(N2C(=O)C3CC3C2=O)CC1
InChIInChI=1S/C14H20N2O2S/c1-2-8-3-5-14(6-4-8,13(15)19)16-11(17)9-7-10(9)12(16)18/h8-10H,2-7H2,1H3,(H2,15,19)
InChIKeyAWHXKBNVXSSVNJ-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.62
Rot. Bonds3

About 1-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-ethylcyclohexane-1-carbothioamide

1-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-ethylcyclohexane-1-carbothioamide (PubChem CID 61122122) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 1-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-ethylcyclohexane-1-carbothioamide.

Molecular Properties

Compound Name1-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-ethylcyclohexane-1-carbothioamide
PubChem CID61122122
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name1-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-ethylcyclohexane-1-carbothioamide
SMILESCCC1CCC(C(N)=S)(N2C(=O)C3CC3C2=O)CC1
InChIInChI=1S/C14H20N2O2S/c1-2-8-3-5-14(6-4-8,13(15)19)16-11(17)9-7-10(9)12(16)18/h8-10H,2-7H2,1H3,(H2,15,19)
InChIKeyAWHXKBNVXSSVNJ-UHFFFAOYSA-N
XLogP1.62
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.62
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

4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-1-methylpiperidine-4-carbothioamide
CID 61123583
1-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-4-methylcyclohexane-1-carbothioamide
CID 103979554
1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-4-methylcyclohexane-1-carbothioamide
CID 103551887
1-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-4-methylcyclohexane-1-carbothioamide
CID 61124712
1-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexane-1-carbothioamide
CID 64837060
5-ethyl-2-[1-(hydroxymethyl)cyclopentyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114513168
4-ethyl-1-(4-methyl-2,6-dioxopiperidin-1-yl)cyclohexane-1-carboxylic acid
CID 62933457
4-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide
CID 114512643
2-[4-(aminomethyl)oxan-4-yl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 106301472
1-(2-ethoxyethylsulfonylamino)-4-ethylcyclohexane-1-carbothioamide
CID 63245615
1-(4-methyl-2,6-dioxopiperidin-1-yl)cyclohexane-1-carbothioamide
CID 55156740
N-(1-carbamothioyl-4-ethylcyclohexyl)benzamide
CID 61121408

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-ethylcyclohexane-1-carbothioamide?
The IUPAC name of 1-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-ethylcyclohexane-1-carbothioamide (CID 61122122) is 1-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-ethylcyclohexane-1-carbothioamide.
What is the SMILES notation for 1-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-ethylcyclohexane-1-carbothioamide?
The canonical SMILES for 1-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-ethylcyclohexane-1-carbothioamide is CCC1CCC(C(N)=S)(N2C(=O)C3CC3C2=O)CC1.
What is the InChIKey of 1-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-ethylcyclohexane-1-carbothioamide?
The InChIKey is AWHXKBNVXSSVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-2-8-3-5-14(6-4-8,13(15)19)16-11(17)9-7-10(9)12(16)18/h8-10H,2-7H2,1H3,(H2,15,19).
What are the key properties of 1-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-ethylcyclohexane-1-carbothioamide?
1-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-ethylcyclohexane-1-carbothioamide has a molecular weight of 280.39 g/mol, XLogP of 1.62, 3 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[3.1.0]hexan-3-yl)-4-ethylcyclohexane-1-carbothioamide is sourced from PubChem (CID 61122122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).