N-(3-amino-4-ethylphenyl)-1,1-dioxothiolane-3-carboxamide

C13H18N2O3S — CID 62057642

IUPACN-(3-amino-4-ethylphenyl)-1,1-dioxothiolane-3-carboxamide
SMILESCCc1ccc(NC(=O)C2CCS(=O)(=O)C2)cc1N
InChIInChI=1S/C13H18N2O3S/c1-2-9-3-4-11(7-12(9)14)15-13(16)10-5-6-19(17,18)8-10/h3-4,7,10H,2,5-6,8,14H2,1H3,(H,15,16)
InChIKeyGXGJJSOGBBZOAZ-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.20
Rot. Bonds3

About N-(3-amino-4-ethylphenyl)-1,1-dioxothiolane-3-carboxamide

N-(3-amino-4-ethylphenyl)-1,1-dioxothiolane-3-carboxamide (PubChem CID 62057642) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is N-(3-amino-4-ethylphenyl)-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-(3-amino-4-ethylphenyl)-1,1-dioxothiolane-3-carboxamide
PubChem CID62057642
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC NameN-(3-amino-4-ethylphenyl)-1,1-dioxothiolane-3-carboxamide
SMILESCCc1ccc(NC(=O)C2CCS(=O)(=O)C2)cc1N
InChIInChI=1S/C13H18N2O3S/c1-2-9-3-4-11(7-12(9)14)15-13(16)10-5-6-19(17,18)8-10/h3-4,7,10H,2,5-6,8,14H2,1H3,(H,15,16)
InChIKeyGXGJJSOGBBZOAZ-UHFFFAOYSA-N
XLogP1.20
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(hydroxymethyl)phenyl]-1,1-dioxothiolane-3-carboxamide
CID 64793559
N-(3-acetamidophenyl)-1,1-dioxothiolane-3-carboxamide
CID 18089391
N-(3,4-dichlorophenyl)-1,1-dioxothiolane-3-carboxamide
CID 17466033
(3R)-N-(3-fluoro-4-methylphenyl)-1,1-dioxothiolane-3-carboxamide
CID 9081263
(3S)-N-(3-methylphenyl)-1,1-dioxothiolane-3-carboxamide
CID 8871781
(3S)-1,1-dioxo-N-(4-propan-2-ylphenyl)thiolane-3-carboxamide
CID 51463150
N-(3-amino-4-ethylphenyl)oxane-3-carboxamide
CID 63010461
1,1-dioxo-N-[4-(propylaminomethyl)phenyl]thiolane-3-carboxamide
CID 106910300
1,1-dioxo-N-(4-sulfamoylphenyl)thiolane-3-carboxamide
CID 60674860
1,1-dioxo-N-[4-(2-trimethylsilylethyl)phenyl]thiolane-3-carboxamide
CID 126819818
N-[3-(methylaminomethyl)phenyl]-1,1-dioxothiolane-3-carboxamide;hydrochloride
CID 119441093
N-(3,4-dimethylphenyl)-1,1-dioxothiane-3-carboxamide
CID 110857386

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-ethylphenyl)-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-(3-amino-4-ethylphenyl)-1,1-dioxothiolane-3-carboxamide (CID 62057642) is N-(3-amino-4-ethylphenyl)-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-(3-amino-4-ethylphenyl)-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-(3-amino-4-ethylphenyl)-1,1-dioxothiolane-3-carboxamide is CCc1ccc(NC(=O)C2CCS(=O)(=O)C2)cc1N.
What is the InChIKey of N-(3-amino-4-ethylphenyl)-1,1-dioxothiolane-3-carboxamide?
The InChIKey is GXGJJSOGBBZOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-2-9-3-4-11(7-12(9)14)15-13(16)10-5-6-19(17,18)8-10/h3-4,7,10H,2,5-6,8,14H2,1H3,(H,15,16).
What are the key properties of N-(3-amino-4-ethylphenyl)-1,1-dioxothiolane-3-carboxamide?
N-(3-amino-4-ethylphenyl)-1,1-dioxothiolane-3-carboxamide has a molecular weight of 282.37 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-ethylphenyl)-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 62057642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).