2-cyclohexyl-2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethanethioamide

C13H18N2O2S — CID 61124324

IUPAC2-cyclohexyl-2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethanethioamide
SMILESNC(=S)C(C1CCCCC1)N1C(=O)C2CC2C1=O
InChIInChI=1S/C13H18N2O2S/c14-11(18)10(7-4-2-1-3-5-7)15-12(16)8-6-9(8)13(15)17/h7-10H,1-6H2,(H2,14,18)
InChIKeyZGYZUJUXVWNURR-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.23
Rot. Bonds3

About 2-cyclohexyl-2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethanethioamide

2-cyclohexyl-2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethanethioamide (PubChem CID 61124324) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-cyclohexyl-2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethanethioamide.

Molecular Properties

Compound Name2-cyclohexyl-2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethanethioamide
PubChem CID61124324
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name2-cyclohexyl-2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethanethioamide
SMILESNC(=S)C(C1CCCCC1)N1C(=O)C2CC2C1=O
InChIInChI=1S/C13H18N2O2S/c14-11(18)10(7-4-2-1-3-5-7)15-12(16)8-6-9(8)13(15)17/h7-10H,1-6H2,(H2,14,18)
InChIKeyZGYZUJUXVWNURR-UHFFFAOYSA-N
XLogP1.23
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.23
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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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethanethioamide?
The IUPAC name of 2-cyclohexyl-2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethanethioamide (CID 61124324) is 2-cyclohexyl-2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethanethioamide.
What is the SMILES notation for 2-cyclohexyl-2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethanethioamide?
The canonical SMILES for 2-cyclohexyl-2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethanethioamide is NC(=S)C(C1CCCCC1)N1C(=O)C2CC2C1=O.
What is the InChIKey of 2-cyclohexyl-2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethanethioamide?
The InChIKey is ZGYZUJUXVWNURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c14-11(18)10(7-4-2-1-3-5-7)15-12(16)8-6-9(8)13(15)17/h7-10H,1-6H2,(H2,14,18).
What are the key properties of 2-cyclohexyl-2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethanethioamide?
2-cyclohexyl-2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethanethioamide has a molecular weight of 266.37 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethanethioamide is sourced from PubChem (CID 61124324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).