[4-[[3-[(2-ethylanilino)methyl]benzoyl]amino]phenyl] thiocyanate

C23H21N3OS — CID 84554554

IUPAC[4-[[3-[(2-ethylanilino)methyl]benzoyl]amino]phenyl] thiocyanate
SMILESCCc1ccccc1NCc1cccc(C(=O)Nc2ccc(SC#N)cc2)c1
InChIInChI=1S/C23H21N3OS/c1-2-18-7-3-4-9-22(18)25-15-17-6-5-8-19(14-17)23(27)26-20-10-12-21(13-11-20)28-16-24/h3-14,25H,2,15H2,1H3,(H,26,27)
InChIKeyWMLNHJFDPGDCNL-UHFFFAOYSA-N
MW387.51 g/mol
LogP5.69
Rot. Bonds7

About [4-[[3-[(2-ethylanilino)methyl]benzoyl]amino]phenyl] thiocyanate

[4-[[3-[(2-ethylanilino)methyl]benzoyl]amino]phenyl] thiocyanate (PubChem CID 84554554) has the molecular formula C23H21N3OS and a molecular weight of 387.51 g/mol. Its IUPAC name is [4-[[3-[(2-ethylanilino)methyl]benzoyl]amino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[[3-[(2-ethylanilino)methyl]benzoyl]amino]phenyl] thiocyanate
PubChem CID84554554
Molecular FormulaC23H21N3OS
Molecular Weight387.51 g/mol
Exact Mass387.14
IUPAC Name[4-[[3-[(2-ethylanilino)methyl]benzoyl]amino]phenyl] thiocyanate
SMILESCCc1ccccc1NCc1cccc(C(=O)Nc2ccc(SC#N)cc2)c1
InChIInChI=1S/C23H21N3OS/c1-2-18-7-3-4-9-22(18)25-15-17-6-5-8-19(14-17)23(27)26-20-10-12-21(13-11-20)28-16-24/h3-14,25H,2,15H2,1H3,(H,26,27)
InChIKeyWMLNHJFDPGDCNL-UHFFFAOYSA-N
XLogP5.69
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.51
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[3-[(2-ethylanilino)methyl]benzoyl]amino]benzoate
CID 84554562
N-(3-acetamidophenyl)-3-[(2-ethylanilino)methyl]benzamide
CID 84554547
3-[(2-ethylanilino)methyl]-N-(4-sulfamoylphenyl)benzamide
CID 84554523
3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]benzoic acid
CID 84554499
N-(3-bromophenyl)-3-[(2-ethylanilino)methyl]benzamide
CID 84554489
3-[(2-ethylanilino)methyl]-N-(3-fluoro-4-nitrophenyl)benzamide
CID 84554658
N-(2,5-dimethylphenyl)-3-[(2-ethylanilino)methyl]benzamide
CID 84554469
butyl 3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]benzoate
CID 84554578
3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]-4-methylbenzoic acid
CID 84554573
3-[(2-ethylanilino)methyl]-N,N-dimethylbenzamide
CID 84558207
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-[(2-ethylanilino)methyl]benzamide
CID 84560554
N-(2,4-dimethoxyphenyl)-3-[(2-ethylanilino)methyl]benzamide
CID 84554519

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[(2-ethylanilino)methyl]benzoyl]amino]phenyl] thiocyanate?
The IUPAC name of [4-[[3-[(2-ethylanilino)methyl]benzoyl]amino]phenyl] thiocyanate (CID 84554554) is [4-[[3-[(2-ethylanilino)methyl]benzoyl]amino]phenyl] thiocyanate.
What is the SMILES notation for [4-[[3-[(2-ethylanilino)methyl]benzoyl]amino]phenyl] thiocyanate?
The canonical SMILES for [4-[[3-[(2-ethylanilino)methyl]benzoyl]amino]phenyl] thiocyanate is CCc1ccccc1NCc1cccc(C(=O)Nc2ccc(SC#N)cc2)c1.
What is the InChIKey of [4-[[3-[(2-ethylanilino)methyl]benzoyl]amino]phenyl] thiocyanate?
The InChIKey is WMLNHJFDPGDCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3OS/c1-2-18-7-3-4-9-22(18)25-15-17-6-5-8-19(14-17)23(27)26-20-10-12-21(13-11-20)28-16-24/h3-14,25H,2,15H2,1H3,(H,26,27).
What are the key properties of [4-[[3-[(2-ethylanilino)methyl]benzoyl]amino]phenyl] thiocyanate?
[4-[[3-[(2-ethylanilino)methyl]benzoyl]amino]phenyl] thiocyanate has a molecular weight of 387.51 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[(2-ethylanilino)methyl]benzoyl]amino]phenyl] thiocyanate is sourced from PubChem (CID 84554554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).