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

C21H23N3O4S — CID 108527792

IUPAC[4-[[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoacetyl]amino]phenyl] thiocyanate
SMILESCCOc1ccc(CCNC(=O)C(=O)Nc2ccc(SC#N)cc2)cc1OCC
InChIInChI=1S/C21H23N3O4S/c1-3-27-18-10-5-15(13-19(18)28-4-2)11-12-23-20(25)21(26)24-16-6-8-17(9-7-16)29-14-22/h5-10,13H,3-4,11-12H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyAMFOESSDHKQSDL-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.35
Rot. Bonds9

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

[4-[[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoacetyl]amino]phenyl] thiocyanate (PubChem CID 108527792) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is [4-[[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoacetyl]amino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoacetyl]amino]phenyl] thiocyanate
PubChem CID108527792
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name[4-[[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoacetyl]amino]phenyl] thiocyanate
SMILESCCOc1ccc(CCNC(=O)C(=O)Nc2ccc(SC#N)cc2)cc1OCC
InChIInChI=1S/C21H23N3O4S/c1-3-27-18-10-5-15(13-19(18)28-4-2)11-12-23-20(25)21(26)24-16-6-8-17(9-7-16)29-14-22/h5-10,13H,3-4,11-12H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyAMFOESSDHKQSDL-UHFFFAOYSA-N
XLogP3.35
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.35
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-(3,4-diethoxyanilino)-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108519892
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-(4-fluorophenyl)oxamide
CID 108512624
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-[4-(trifluoromethyl)phenyl]oxamide
CID 108529772
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-naphthalen-2-yloxamide
CID 108528317
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-(3-fluorophenyl)oxamide
CID 108529747
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 108501437
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-[(4-methylphenyl)methyl]oxamide
CID 108518152
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-(3-methyl-2-pyridinyl)oxamide
CID 108529757
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethenylurea
CID 108909248
2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide
CID 40903482
(Z)-2-cyano-N-[2-(3,4-diethoxyphenyl)ethyl]-3-phenylprop-2-enamide
CID 2382177
ethyl N-[2-(3,4-diethoxyphenyl)ethyl]carbamate
CID 60637680

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoacetyl]amino]phenyl] thiocyanate?
The IUPAC name of [4-[[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoacetyl]amino]phenyl] thiocyanate (CID 108527792) is [4-[[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoacetyl]amino]phenyl] thiocyanate.
What is the SMILES notation for [4-[[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoacetyl]amino]phenyl] thiocyanate?
The canonical SMILES for [4-[[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoacetyl]amino]phenyl] thiocyanate is CCOc1ccc(CCNC(=O)C(=O)Nc2ccc(SC#N)cc2)cc1OCC.
What is the InChIKey of [4-[[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoacetyl]amino]phenyl] thiocyanate?
The InChIKey is AMFOESSDHKQSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-3-27-18-10-5-15(13-19(18)28-4-2)11-12-23-20(25)21(26)24-16-6-8-17(9-7-16)29-14-22/h5-10,13H,3-4,11-12H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of [4-[[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoacetyl]amino]phenyl] thiocyanate?
[4-[[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoacetyl]amino]phenyl] thiocyanate has a molecular weight of 413.50 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoacetyl]amino]phenyl] thiocyanate is sourced from PubChem (CID 108527792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).