3-(4-phenyldiazenylanilino)-3-sulfanylidenepropanoic acid

C15H13N3O2S — CID 20978380

IUPAC3-(4-phenyldiazenylanilino)-3-sulfanylidenepropanoic acid
SMILESO=C(O)CC(=S)Nc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C15H13N3O2S/c19-15(20)10-14(21)16-11-6-8-13(9-7-11)18-17-12-4-2-1-3-5-12/h1-9H,10H2,(H,16,21)(H,19,20)/b18-17+
InChIKeyNTVXYCBBVXOHLY-ISLYRVAYSA-N
MW299.36 g/mol
LogP4.32
Rot. Bonds5

About 3-(4-phenyldiazenylanilino)-3-sulfanylidenepropanoic acid

3-(4-phenyldiazenylanilino)-3-sulfanylidenepropanoic acid (PubChem CID 20978380) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 3-(4-phenyldiazenylanilino)-3-sulfanylidenepropanoic acid.

Molecular Properties

Compound Name3-(4-phenyldiazenylanilino)-3-sulfanylidenepropanoic acid
PubChem CID20978380
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name3-(4-phenyldiazenylanilino)-3-sulfanylidenepropanoic acid
SMILESO=C(O)CC(=S)Nc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C15H13N3O2S/c19-15(20)10-14(21)16-11-6-8-13(9-7-11)18-17-12-4-2-1-3-5-12/h1-9H,10H2,(H,16,21)(H,19,20)/b18-17+
InChIKeyNTVXYCBBVXOHLY-ISLYRVAYSA-N
XLogP4.32
TPSA74.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(4-phenyldiazenylanilino)-3-sulfanylidenepropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(4-phenyldiazenylphenyl)phenyl]acetamide
CID 2749691
1-(4-bromophenyl)-3-(4-phenyldiazenylphenyl)thiourea
CID 5048508
N-(4-phenyldiazenylphenyl)prop-2-enamide
CID 21498516
1-(4-chlorophenyl)-3-(4-phenyldiazenylphenyl)urea
CID 4677729
2,2-dichloro-N-(4-phenyldiazenylphenyl)acetamide
CID 5180654
ethane;N-phenyl-4-phenyldiazenylbenzamide
CID 159586308
3-methyl-N-(4-phenyldiazenylphenyl)butanamide
CID 4650351
3-anilino-N-phenyl-3-sulfanylidenepropanamide
CID 2771545
decyl 4-(4-phenyldiazenylanilino)-4-sulfanylidenebutanoate
CID 88810597
3-(phenylcarbamoylamino)-N-(4-phenyldiazenylphenyl)propanamide
CID 55342078
2-methyl-N-(4-phenyldiazenylphenyl)but-2-enamide
CID 175260592
2,6-dichloro-N-(4-phenyldiazenylphenyl)benzamide
CID 3386476

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenyldiazenylanilino)-3-sulfanylidenepropanoic acid?
The IUPAC name of 3-(4-phenyldiazenylanilino)-3-sulfanylidenepropanoic acid (CID 20978380) is 3-(4-phenyldiazenylanilino)-3-sulfanylidenepropanoic acid.
What is the SMILES notation for 3-(4-phenyldiazenylanilino)-3-sulfanylidenepropanoic acid?
The canonical SMILES for 3-(4-phenyldiazenylanilino)-3-sulfanylidenepropanoic acid is O=C(O)CC(=S)Nc1ccc(/N=N/c2ccccc2)cc1.
What is the InChIKey of 3-(4-phenyldiazenylanilino)-3-sulfanylidenepropanoic acid?
The InChIKey is NTVXYCBBVXOHLY-ISLYRVAYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c19-15(20)10-14(21)16-11-6-8-13(9-7-11)18-17-12-4-2-1-3-5-12/h1-9H,10H2,(H,16,21)(H,19,20)/b18-17+.
What are the key properties of 3-(4-phenyldiazenylanilino)-3-sulfanylidenepropanoic acid?
3-(4-phenyldiazenylanilino)-3-sulfanylidenepropanoic acid has a molecular weight of 299.36 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenyldiazenylanilino)-3-sulfanylidenepropanoic acid is sourced from PubChem (CID 20978380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).