1,1-dioxo-N-(4-phenyldiazenylphenyl)thiolane-3-carboxamide

C17H17N3O3S — CID 71901635

IUPAC1,1-dioxo-N-(4-phenyldiazenylphenyl)thiolane-3-carboxamide
SMILESO=C(Nc1ccc(/N=N/c2ccccc2)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H17N3O3S/c21-17(13-10-11-24(22,23)12-13)18-14-6-8-16(9-7-14)20-19-15-4-2-1-3-5-15/h1-9,13H,10-12H2,(H,18,21)/b20-19+
InChIKeySSURBKJORZUFDX-FMQUCBEESA-N
MW343.41 g/mol
LogP3.48
Rot. Bonds4

About 1,1-dioxo-N-(4-phenyldiazenylphenyl)thiolane-3-carboxamide

1,1-dioxo-N-(4-phenyldiazenylphenyl)thiolane-3-carboxamide (PubChem CID 71901635) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 1,1-dioxo-N-(4-phenyldiazenylphenyl)thiolane-3-carboxamide.

Molecular Properties

Compound Name1,1-dioxo-N-(4-phenyldiazenylphenyl)thiolane-3-carboxamide
PubChem CID71901635
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name1,1-dioxo-N-(4-phenyldiazenylphenyl)thiolane-3-carboxamide
SMILESO=C(Nc1ccc(/N=N/c2ccccc2)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H17N3O3S/c21-17(13-10-11-24(22,23)12-13)18-14-6-8-16(9-7-14)20-19-15-4-2-1-3-5-15/h1-9,13H,10-12H2,(H,18,21)/b20-19+
InChIKeySSURBKJORZUFDX-FMQUCBEESA-N
XLogP3.48
TPSA87.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-(hydroxymethyl)phenyl]-1,1-dioxothiolane-3-carboxamide
CID 64793559
(3S)-1,1-dioxo-N-(4-propan-2-ylphenyl)thiolane-3-carboxamide
CID 51463150
N-(3-acetamidophenyl)-1,1-dioxothiolane-3-carboxamide
CID 18089391
1,1-dioxo-N-(4-sulfamoylphenyl)thiolane-3-carboxamide
CID 60674860
N-(3,4-dichlorophenyl)-1,1-dioxothiolane-3-carboxamide
CID 17466033
1-cyclopropyl-5-oxo-N-(4-phenyldiazenylphenyl)pyrrolidine-3-carboxamide
CID 75401892
(3S)-N-(3-methylphenyl)-1,1-dioxothiolane-3-carboxamide
CID 8871781
(3R)-1,1-dioxo-N-(4-piperidin-1-ylphenyl)thiolane-3-carboxamide
CID 40952898
1,1-dioxo-N-[4-(2-trimethylsilylethyl)phenyl]thiolane-3-carboxamide
CID 126819818
(3R)-N-(2-bromophenyl)-1,1-dioxothiolane-3-carboxamide
CID 94015109
2-phenyl-N-(4-phenyldiazenylphenyl)cyclopropane-1-carboxamide
CID 631039
N-(benzhydrylideneamino)-1,1-dioxothiolane-3-carboxamide
CID 134044533

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-(4-phenyldiazenylphenyl)thiolane-3-carboxamide?
The IUPAC name of 1,1-dioxo-N-(4-phenyldiazenylphenyl)thiolane-3-carboxamide (CID 71901635) is 1,1-dioxo-N-(4-phenyldiazenylphenyl)thiolane-3-carboxamide.
What is the SMILES notation for 1,1-dioxo-N-(4-phenyldiazenylphenyl)thiolane-3-carboxamide?
The canonical SMILES for 1,1-dioxo-N-(4-phenyldiazenylphenyl)thiolane-3-carboxamide is O=C(Nc1ccc(/N=N/c2ccccc2)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxo-N-(4-phenyldiazenylphenyl)thiolane-3-carboxamide?
The InChIKey is SSURBKJORZUFDX-FMQUCBEESA-N. The full InChI is InChI=1S/C17H17N3O3S/c21-17(13-10-11-24(22,23)12-13)18-14-6-8-16(9-7-14)20-19-15-4-2-1-3-5-15/h1-9,13H,10-12H2,(H,18,21)/b20-19+.
What are the key properties of 1,1-dioxo-N-(4-phenyldiazenylphenyl)thiolane-3-carboxamide?
1,1-dioxo-N-(4-phenyldiazenylphenyl)thiolane-3-carboxamide has a molecular weight of 343.41 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-(4-phenyldiazenylphenyl)thiolane-3-carboxamide is sourced from PubChem (CID 71901635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).