[4-[[2-(2,3-dimethylanilino)-2-oxoacetyl]amino]phenyl] thiocyanate

C17H15N3O2S — CID 108515336

IUPAC[4-[[2-(2,3-dimethylanilino)-2-oxoacetyl]amino]phenyl] thiocyanate
SMILESCc1cccc(NC(=O)C(=O)Nc2ccc(SC#N)cc2)c1C
InChIInChI=1S/C17H15N3O2S/c1-11-4-3-5-15(12(11)2)20-17(22)16(21)19-13-6-8-14(9-7-13)23-10-18/h3-9H,1-2H3,(H,19,21)(H,20,22)
InChIKeySVWRWJRUHHCAET-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.45
Rot. Bonds3

About [4-[[2-(2,3-dimethylanilino)-2-oxoacetyl]amino]phenyl] thiocyanate

[4-[[2-(2,3-dimethylanilino)-2-oxoacetyl]amino]phenyl] thiocyanate (PubChem CID 108515336) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is [4-[[2-(2,3-dimethylanilino)-2-oxoacetyl]amino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[[2-(2,3-dimethylanilino)-2-oxoacetyl]amino]phenyl] thiocyanate
PubChem CID108515336
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name[4-[[2-(2,3-dimethylanilino)-2-oxoacetyl]amino]phenyl] thiocyanate
SMILESCc1cccc(NC(=O)C(=O)Nc2ccc(SC#N)cc2)c1C
InChIInChI=1S/C17H15N3O2S/c1-11-4-3-5-15(12(11)2)20-17(22)16(21)19-13-6-8-14(9-7-13)23-10-18/h3-9H,1-2H3,(H,19,21)(H,20,22)
InChIKeySVWRWJRUHHCAET-UHFFFAOYSA-N
XLogP3.45
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze [4-[[2-(2,3-dimethylanilino)-2-oxoacetyl]amino]phenyl] thiocyanate 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

[4-[[2-(3-acetamidoanilino)-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108526495
N'-(2,3-dimethylphenyl)-N-(4-methoxyphenyl)oxamide
CID 44995875
[4-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108527869
N'-(2,3-dimethylphenyl)-N-(4-pyrrolidin-1-ylphenyl)oxamide
CID 108986873
[4-[[2-oxo-2-(pyridin-3-ylamino)acetyl]amino]phenyl] thiocyanate
CID 108526001
[4-[(3-methylphenyl)carbamoylamino]phenyl] thiocyanate
CID 108887985
[4-[(2-hydroxyphenyl)carbamoylamino]phenyl] thiocyanate
CID 108871509
2-cyano-N-(2,3-dimethylphenyl)-3,3-bis(sulfanyl)prop-2-enamide
CID 46738599
[4-[[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108527795
(Z)-2-cyano-3-(2,3-dimethylanilino)-N-(4-methylphenyl)prop-2-enamide
CID 108817279
2-[bis(methylsulfanyl)methylidene]-N-(2,3-dimethylphenyl)-4-methyl-3-oxopentanamide
CID 139226220
(Z)-3-(4-bromoanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 108857338

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(2,3-dimethylanilino)-2-oxoacetyl]amino]phenyl] thiocyanate?
The IUPAC name of [4-[[2-(2,3-dimethylanilino)-2-oxoacetyl]amino]phenyl] thiocyanate (CID 108515336) is [4-[[2-(2,3-dimethylanilino)-2-oxoacetyl]amino]phenyl] thiocyanate.
What is the SMILES notation for [4-[[2-(2,3-dimethylanilino)-2-oxoacetyl]amino]phenyl] thiocyanate?
The canonical SMILES for [4-[[2-(2,3-dimethylanilino)-2-oxoacetyl]amino]phenyl] thiocyanate is Cc1cccc(NC(=O)C(=O)Nc2ccc(SC#N)cc2)c1C.
What is the InChIKey of [4-[[2-(2,3-dimethylanilino)-2-oxoacetyl]amino]phenyl] thiocyanate?
The InChIKey is SVWRWJRUHHCAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-11-4-3-5-15(12(11)2)20-17(22)16(21)19-13-6-8-14(9-7-13)23-10-18/h3-9H,1-2H3,(H,19,21)(H,20,22).
What are the key properties of [4-[[2-(2,3-dimethylanilino)-2-oxoacetyl]amino]phenyl] thiocyanate?
[4-[[2-(2,3-dimethylanilino)-2-oxoacetyl]amino]phenyl] thiocyanate has a molecular weight of 325.39 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(2,3-dimethylanilino)-2-oxoacetyl]amino]phenyl] thiocyanate is sourced from PubChem (CID 108515336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).