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

C19H19N3O4S — CID 108519892

IUPAC[4-[[2-(3,4-diethoxyanilino)-2-oxoacetyl]amino]phenyl] thiocyanate
SMILESCCOc1ccc(NC(=O)C(=O)Nc2ccc(SC#N)cc2)cc1OCC
InChIInChI=1S/C19H19N3O4S/c1-3-25-16-10-7-14(11-17(16)26-4-2)22-19(24)18(23)21-13-5-8-15(9-6-13)27-12-20/h5-11H,3-4H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyGPOOODCHFRMKIW-UHFFFAOYSA-N
MW385.45 g/mol
LogP3.63
Rot. Bonds7

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

[4-[[2-(3,4-diethoxyanilino)-2-oxoacetyl]amino]phenyl] thiocyanate (PubChem CID 108519892) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is [4-[[2-(3,4-diethoxyanilino)-2-oxoacetyl]amino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[[2-(3,4-diethoxyanilino)-2-oxoacetyl]amino]phenyl] thiocyanate
PubChem CID108519892
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name[4-[[2-(3,4-diethoxyanilino)-2-oxoacetyl]amino]phenyl] thiocyanate
SMILESCCOc1ccc(NC(=O)C(=O)Nc2ccc(SC#N)cc2)cc1OCC
InChIInChI=1S/C19H19N3O4S/c1-3-25-16-10-7-14(11-17(16)26-4-2)22-19(24)18(23)21-13-5-8-15(9-6-13)27-12-20/h5-11H,3-4H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyGPOOODCHFRMKIW-UHFFFAOYSA-N
XLogP3.63
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108527792
N'-tert-butyl-N-(3,4-diethoxyphenyl)oxamide
CID 108506834
[4-[[2-(3-acetamidoanilino)-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108526495
N-(3,4-diethoxyphenyl)acetamide
CID 13120229
[4-[[2-(3-ethoxypropylamino)-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108505304
(Z)-N-(4-chlorophenyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide
CID 108860789
N-(3,4-diethoxyphenyl)-2-sulfanylacetamide
CID 60650095
1-(3,4-diethoxyphenyl)-3-ethenylurea
CID 108909159
2-bromo-N-(3,4-diethoxyphenyl)butanamide
CID 62854269
N-(3,4-diethoxyphenyl)-N'-(6-methyl-2-pyridinyl)oxamide
CID 108519873
N-(3,4-diethoxyphenyl)prop-2-enamide
CID 43616319
N-(3,4-diethoxyphenyl)-2-(methylamino)acetamide
CID 2452186

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(3,4-diethoxyanilino)-2-oxoacetyl]amino]phenyl] thiocyanate?
The IUPAC name of [4-[[2-(3,4-diethoxyanilino)-2-oxoacetyl]amino]phenyl] thiocyanate (CID 108519892) is [4-[[2-(3,4-diethoxyanilino)-2-oxoacetyl]amino]phenyl] thiocyanate.
What is the SMILES notation for [4-[[2-(3,4-diethoxyanilino)-2-oxoacetyl]amino]phenyl] thiocyanate?
The canonical SMILES for [4-[[2-(3,4-diethoxyanilino)-2-oxoacetyl]amino]phenyl] thiocyanate is CCOc1ccc(NC(=O)C(=O)Nc2ccc(SC#N)cc2)cc1OCC.
What is the InChIKey of [4-[[2-(3,4-diethoxyanilino)-2-oxoacetyl]amino]phenyl] thiocyanate?
The InChIKey is GPOOODCHFRMKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-3-25-16-10-7-14(11-17(16)26-4-2)22-19(24)18(23)21-13-5-8-15(9-6-13)27-12-20/h5-11H,3-4H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of [4-[[2-(3,4-diethoxyanilino)-2-oxoacetyl]amino]phenyl] thiocyanate?
[4-[[2-(3,4-diethoxyanilino)-2-oxoacetyl]amino]phenyl] thiocyanate has a molecular weight of 385.45 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(3,4-diethoxyanilino)-2-oxoacetyl]amino]phenyl] thiocyanate is sourced from PubChem (CID 108519892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).