[4-[[2-(benzylamino)-2-oxoacetyl]amino]phenyl] thiocyanate

C16H13N3O2S — CID 108508936

IUPAC[4-[[2-(benzylamino)-2-oxoacetyl]amino]phenyl] thiocyanate
SMILESN#CSc1ccc(NC(=O)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C16H13N3O2S/c17-11-22-14-8-6-13(7-9-14)19-16(21)15(20)18-10-12-4-2-1-3-5-12/h1-9H,10H2,(H,18,20)(H,19,21)
InChIKeyLOYRGMRRKYMQHM-UHFFFAOYSA-N
MW311.37 g/mol
LogP2.51
Rot. Bonds4

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

[4-[[2-(benzylamino)-2-oxoacetyl]amino]phenyl] thiocyanate (PubChem CID 108508936) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is [4-[[2-(benzylamino)-2-oxoacetyl]amino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[[2-(benzylamino)-2-oxoacetyl]amino]phenyl] thiocyanate
PubChem CID108508936
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name[4-[[2-(benzylamino)-2-oxoacetyl]amino]phenyl] thiocyanate
SMILESN#CSc1ccc(NC(=O)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C16H13N3O2S/c17-11-22-14-8-6-13(7-9-14)19-16(21)15(20)18-10-12-4-2-1-3-5-12/h1-9H,10H2,(H,18,20)(H,19,21)
InChIKeyLOYRGMRRKYMQHM-UHFFFAOYSA-N
XLogP2.51
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108508572
N-[(4-cyanophenyl)methyl]-N'-phenyloxamide
CID 166188116
[4-[[2-[benzyl(ethyl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108523229
N-benzyl-N'-(4-carbamoylphenyl)oxamide
CID 7584954
[4-[[2-(3-acetamidoanilino)-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108526495
[4-[[2-(3-ethoxypropylamino)-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108505304
[4-[[2-(2,3-dimethylanilino)-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108515336
N-benzyl-N'-(4-propoxyphenyl)oxamide
CID 124624786
[4-[[2-[bis(2-hydroxyethyl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108509904
N'-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]oxamide
CID 2178334
[4-[[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108527792
[4-[[2-(3,4-diethoxyanilino)-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108519892

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(benzylamino)-2-oxoacetyl]amino]phenyl] thiocyanate?
The IUPAC name of [4-[[2-(benzylamino)-2-oxoacetyl]amino]phenyl] thiocyanate (CID 108508936) is [4-[[2-(benzylamino)-2-oxoacetyl]amino]phenyl] thiocyanate.
What is the SMILES notation for [4-[[2-(benzylamino)-2-oxoacetyl]amino]phenyl] thiocyanate?
The canonical SMILES for [4-[[2-(benzylamino)-2-oxoacetyl]amino]phenyl] thiocyanate is N#CSc1ccc(NC(=O)C(=O)NCc2ccccc2)cc1.
What is the InChIKey of [4-[[2-(benzylamino)-2-oxoacetyl]amino]phenyl] thiocyanate?
The InChIKey is LOYRGMRRKYMQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c17-11-22-14-8-6-13(7-9-14)19-16(21)15(20)18-10-12-4-2-1-3-5-12/h1-9H,10H2,(H,18,20)(H,19,21).
What are the key properties of [4-[[2-(benzylamino)-2-oxoacetyl]amino]phenyl] thiocyanate?
[4-[[2-(benzylamino)-2-oxoacetyl]amino]phenyl] thiocyanate has a molecular weight of 311.37 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(benzylamino)-2-oxoacetyl]amino]phenyl] thiocyanate is sourced from PubChem (CID 108508936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).