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

C17H14N4O3S — CID 108526495

IUPAC[4-[[2-(3-acetamidoanilino)-2-oxoacetyl]amino]phenyl] thiocyanate
SMILESCC(=O)Nc1cccc(NC(=O)C(=O)Nc2ccc(SC#N)cc2)c1
InChIInChI=1S/C17H14N4O3S/c1-11(22)19-13-3-2-4-14(9-13)21-17(24)16(23)20-12-5-7-15(8-6-12)25-10-18/h2-9H,1H3,(H,19,22)(H,20,23)(H,21,24)
InChIKeyQVVVDAMPEZQMTD-UHFFFAOYSA-N
MW354.39 g/mol
LogP2.80
Rot. Bonds4

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

[4-[[2-(3-acetamidoanilino)-2-oxoacetyl]amino]phenyl] thiocyanate (PubChem CID 108526495) has the molecular formula C17H14N4O3S and a molecular weight of 354.39 g/mol. Its IUPAC name is [4-[[2-(3-acetamidoanilino)-2-oxoacetyl]amino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[[2-(3-acetamidoanilino)-2-oxoacetyl]amino]phenyl] thiocyanate
PubChem CID108526495
Molecular FormulaC17H14N4O3S
Molecular Weight354.39 g/mol
Exact Mass354.08
IUPAC Name[4-[[2-(3-acetamidoanilino)-2-oxoacetyl]amino]phenyl] thiocyanate
SMILESCC(=O)Nc1cccc(NC(=O)C(=O)Nc2ccc(SC#N)cc2)c1
InChIInChI=1S/C17H14N4O3S/c1-11(22)19-13-3-2-4-14(9-13)21-17(24)16(23)20-12-5-7-15(8-6-12)25-10-18/h2-9H,1H3,(H,19,22)(H,20,23)(H,21,24)
InChIKeyQVVVDAMPEZQMTD-UHFFFAOYSA-N
XLogP2.80
TPSA111.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(3-methylphenyl)carbamoylamino]phenyl] thiocyanate
CID 108887985
[4-[[2-(2,3-dimethylanilino)-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108515336
N'-(3-acetamidophenyl)-N-phenyloxamide
CID 45001278
[4-[[2-oxo-2-(pyridin-3-ylamino)acetyl]amino]phenyl] thiocyanate
CID 108526001
[4-[[2-(3,4-diethoxyanilino)-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108519892
[4-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108527869
N-[3-[(4-cyanophenyl)carbamoylamino]phenyl]acetamide
CID 108884114
N-(4-cyanophenyl)-N'-(3-methylsulfanylphenyl)oxamide
CID 108519404
[4-[[2-[(4-methylpiperazin-1-yl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108527864
N'-(3-acetamidophenyl)-N-(3-chlorophenyl)oxamide
CID 108516501
[4-[[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108527795
(Z)-3-(3-acetamidoanilino)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827436

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(3-acetamidoanilino)-2-oxoacetyl]amino]phenyl] thiocyanate?
The IUPAC name of [4-[[2-(3-acetamidoanilino)-2-oxoacetyl]amino]phenyl] thiocyanate (CID 108526495) is [4-[[2-(3-acetamidoanilino)-2-oxoacetyl]amino]phenyl] thiocyanate.
What is the SMILES notation for [4-[[2-(3-acetamidoanilino)-2-oxoacetyl]amino]phenyl] thiocyanate?
The canonical SMILES for [4-[[2-(3-acetamidoanilino)-2-oxoacetyl]amino]phenyl] thiocyanate is CC(=O)Nc1cccc(NC(=O)C(=O)Nc2ccc(SC#N)cc2)c1.
What is the InChIKey of [4-[[2-(3-acetamidoanilino)-2-oxoacetyl]amino]phenyl] thiocyanate?
The InChIKey is QVVVDAMPEZQMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S/c1-11(22)19-13-3-2-4-14(9-13)21-17(24)16(23)20-12-5-7-15(8-6-12)25-10-18/h2-9H,1H3,(H,19,22)(H,20,23)(H,21,24).
What are the key properties of [4-[[2-(3-acetamidoanilino)-2-oxoacetyl]amino]phenyl] thiocyanate?
[4-[[2-(3-acetamidoanilino)-2-oxoacetyl]amino]phenyl] thiocyanate has a molecular weight of 354.39 g/mol, XLogP of 2.80, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(3-acetamidoanilino)-2-oxoacetyl]amino]phenyl] thiocyanate is sourced from PubChem (CID 108526495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).