[4-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]phenyl] thiocyanate

C16H14N4O2S — CID 108527869

IUPAC[4-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]phenyl] thiocyanate
SMILESCc1ccc(N)c(NC(=O)C(=O)Nc2ccc(SC#N)cc2)c1
InChIInChI=1S/C16H14N4O2S/c1-10-2-7-13(18)14(8-10)20-16(22)15(21)19-11-3-5-12(6-4-11)23-9-17/h2-8H,18H2,1H3,(H,19,21)(H,20,22)
InChIKeyAOUUNMGIHZDEPJ-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.73
Rot. Bonds3

About [4-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]phenyl] thiocyanate

[4-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]phenyl] thiocyanate (PubChem CID 108527869) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is [4-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]phenyl] thiocyanate
PubChem CID108527869
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name[4-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]phenyl] thiocyanate
SMILESCc1ccc(N)c(NC(=O)C(=O)Nc2ccc(SC#N)cc2)c1
InChIInChI=1S/C16H14N4O2S/c1-10-2-7-13(18)14(8-10)20-16(22)15(21)19-11-3-5-12(6-4-11)23-9-17/h2-8H,18H2,1H3,(H,19,21)(H,20,22)
InChIKeyAOUUNMGIHZDEPJ-UHFFFAOYSA-N
XLogP2.73
TPSA108.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(2-amino-5-methylphenyl)-N-(4-hydroxyphenyl)oxamide
CID 108502143
N'-(2-amino-5-methylphenyl)-N-(4-tert-butylphenyl)oxamide
CID 108529851
N'-(2-amino-5-methylphenyl)-N-(4-methoxyphenyl)oxamide
CID 108502699
[4-[[2-(2,3-dimethylanilino)-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108515336
N'-(2-amino-5-methylphenyl)-N-(3,5-dichlorophenyl)oxamide
CID 108531086
[4-[[2-(3-acetamidoanilino)-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108526495
N-(3-acetamidophenyl)-N'-(2-amino-5-methylphenyl)oxamide
CID 108526668
[4-[(3-methylphenyl)carbamoylamino]phenyl] thiocyanate
CID 108887985
[4-[[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]amino]phenyl] thiocyanate
CID 108817380
1-(2-amino-5-methylphenyl)-3-(4-aminophenyl)urea
CID 108897070
N-(2-amino-5-methylphenyl)-N'-(2,6-dimethylphenyl)oxamide
CID 108532425
N'-(2,5-dimethylphenyl)-N-(4-methylphenyl)oxamide
CID 44995959

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]phenyl] thiocyanate?
The IUPAC name of [4-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]phenyl] thiocyanate (CID 108527869) is [4-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]phenyl] thiocyanate.
What is the SMILES notation for [4-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]phenyl] thiocyanate?
The canonical SMILES for [4-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]phenyl] thiocyanate is Cc1ccc(N)c(NC(=O)C(=O)Nc2ccc(SC#N)cc2)c1.
What is the InChIKey of [4-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]phenyl] thiocyanate?
The InChIKey is AOUUNMGIHZDEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S/c1-10-2-7-13(18)14(8-10)20-16(22)15(21)19-11-3-5-12(6-4-11)23-9-17/h2-8H,18H2,1H3,(H,19,21)(H,20,22).
What are the key properties of [4-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]phenyl] thiocyanate?
[4-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]phenyl] thiocyanate has a molecular weight of 326.38 g/mol, XLogP of 2.73, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]phenyl] thiocyanate is sourced from PubChem (CID 108527869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).