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

C13H12N2O3S — CID 60792991

IUPAC2-[3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)phenoxy]ethanethioamide
SMILESNC(=S)COc1cccc(N2C(=O)C3CC3C2=O)c1
InChIInChI=1S/C13H12N2O3S/c14-11(19)6-18-8-3-1-2-7(4-8)15-12(16)9-5-10(9)13(15)17/h1-4,9-10H,5-6H2,(H2,14,19)
InChIKeyZVOGWCCGXSMBEG-UHFFFAOYSA-N
MW276.32 g/mol
LogP0.86
Rot. Bonds4

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

2-[3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)phenoxy]ethanethioamide (PubChem CID 60792991) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 2-[3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)phenoxy]ethanethioamide.

Molecular Properties

Compound Name2-[3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)phenoxy]ethanethioamide
PubChem CID60792991
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name2-[3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)phenoxy]ethanethioamide
SMILESNC(=S)COc1cccc(N2C(=O)C3CC3C2=O)c1
InChIInChI=1S/C13H12N2O3S/c14-11(19)6-18-8-3-1-2-7(4-8)15-12(16)9-5-10(9)13(15)17/h1-4,9-10H,5-6H2,(H2,14,19)
InChIKeyZVOGWCCGXSMBEG-UHFFFAOYSA-N
XLogP0.86
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-oxopiperidin-1-yl)phenoxy]ethanethioamide
CID 43369803
2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]ethanethioamide
CID 43369819
(3aS,7aS)-2-(3-phenacyloxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7275827
(3aS,7aS)-2-(3-phenacyloxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2292526
2-[3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)phenoxy]acetic acid
CID 103499601
(3aS,5R,7aS)-2-[3-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98255032
(3aR,5S,7aS)-2-[3-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 6595539
(3aS,7aS)-2-[3-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1323110
3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid
CID 54918750
2-[3-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 4564131
(3aR,7aS)-2-[3-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1217725
5-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-fluorobenzenecarbothioamide
CID 62317367

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)phenoxy]ethanethioamide?
The IUPAC name of 2-[3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)phenoxy]ethanethioamide (CID 60792991) is 2-[3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)phenoxy]ethanethioamide.
What is the SMILES notation for 2-[3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)phenoxy]ethanethioamide?
The canonical SMILES for 2-[3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)phenoxy]ethanethioamide is NC(=S)COc1cccc(N2C(=O)C3CC3C2=O)c1.
What is the InChIKey of 2-[3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)phenoxy]ethanethioamide?
The InChIKey is ZVOGWCCGXSMBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c14-11(19)6-18-8-3-1-2-7(4-8)15-12(16)9-5-10(9)13(15)17/h1-4,9-10H,5-6H2,(H2,14,19).
What are the key properties of 2-[3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)phenoxy]ethanethioamide?
2-[3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)phenoxy]ethanethioamide has a molecular weight of 276.32 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)phenoxy]ethanethioamide is sourced from PubChem (CID 60792991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).