2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)cyclopentane-1-carbothioamide

C13H18N2O2S — CID 64835344

IUPAC2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)cyclopentane-1-carbothioamide
SMILESCC1(C)C2C(=O)N(C3CCCC3C(N)=S)C(=O)C21
InChIInChI=1S/C13H18N2O2S/c1-13(2)8-9(13)12(17)15(11(8)16)7-5-3-4-6(7)10(14)18/h6-9H,3-5H2,1-2H3,(H2,14,18)
InChIKeyZTIJOTMXEXRCOO-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.08
Rot. Bonds2

About 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)cyclopentane-1-carbothioamide

2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)cyclopentane-1-carbothioamide (PubChem CID 64835344) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)cyclopentane-1-carbothioamide.

Molecular Properties

Compound Name2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)cyclopentane-1-carbothioamide
PubChem CID64835344
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)cyclopentane-1-carbothioamide
SMILESCC1(C)C2C(=O)N(C3CCCC3C(N)=S)C(=O)C21
InChIInChI=1S/C13H18N2O2S/c1-13(2)8-9(13)12(17)15(11(8)16)7-5-3-4-6(7)10(14)18/h6-9H,3-5H2,1-2H3,(H2,14,18)
InChIKeyZTIJOTMXEXRCOO-UHFFFAOYSA-N
XLogP1.08
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.08
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-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)cyclopentane-1-carbothioamide?
The IUPAC name of 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)cyclopentane-1-carbothioamide (CID 64835344) is 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)cyclopentane-1-carbothioamide.
What is the SMILES notation for 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)cyclopentane-1-carbothioamide?
The canonical SMILES for 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)cyclopentane-1-carbothioamide is CC1(C)C2C(=O)N(C3CCCC3C(N)=S)C(=O)C21.
What is the InChIKey of 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)cyclopentane-1-carbothioamide?
The InChIKey is ZTIJOTMXEXRCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-13(2)8-9(13)12(17)15(11(8)16)7-5-3-4-6(7)10(14)18/h6-9H,3-5H2,1-2H3,(H2,14,18).
What are the key properties of 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)cyclopentane-1-carbothioamide?
2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)cyclopentane-1-carbothioamide has a molecular weight of 266.37 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)cyclopentane-1-carbothioamide is sourced from PubChem (CID 64835344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).