[4-[[2-[benzyl(ethyl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate

C18H17N3O2S — CID 108523229

IUPAC[4-[[2-[benzyl(ethyl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate
SMILESCCN(Cc1ccccc1)C(=O)C(=O)Nc1ccc(SC#N)cc1
InChIInChI=1S/C18H17N3O2S/c1-2-21(12-14-6-4-3-5-7-14)18(23)17(22)20-15-8-10-16(11-9-15)24-13-19/h3-11H,2,12H2,1H3,(H,20,22)
InChIKeyRWDNJNBLKSTMRH-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.25
Rot. Bonds5

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

[4-[[2-[benzyl(ethyl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate (PubChem CID 108523229) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is [4-[[2-[benzyl(ethyl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[[2-[benzyl(ethyl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate
PubChem CID108523229
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name[4-[[2-[benzyl(ethyl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate
SMILESCCN(Cc1ccccc1)C(=O)C(=O)Nc1ccc(SC#N)cc1
InChIInChI=1S/C18H17N3O2S/c1-2-21(12-14-6-4-3-5-7-14)18(23)17(22)20-15-8-10-16(11-9-15)24-13-19/h3-11H,2,12H2,1H3,(H,20,22)
InChIKeyRWDNJNBLKSTMRH-UHFFFAOYSA-N
XLogP3.25
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.25
H-Bond Donors ≤ 51
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

N'-benzyl-N-[4-(dimethylamino)phenyl]-N'-ethyloxamide
CID 108523230
[4-[[2-[bis(2-hydroxyethyl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108509904
N'-benzyl-N'-ethyl-N-naphthalen-2-yloxamide
CID 108523235
[4-[[2-(benzylamino)-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108508936
N',N'-diethyl-N-phenyloxamide
CID 14925038
N',N'-dibenzyl-N-[4-(dimethylamino)phenyl]oxamide
CID 108523637
N,N'-dibenzyl-N,N'-diethyloxamide
CID 3417048
N-(3H-benzimidazol-5-yl)-N'-benzyl-N'-ethyloxamide
CID 108523245
N'-benzyl-N-(4-chloro-3-nitrophenyl)-N'-ethyloxamide
CID 108512739
[4-[[2-(3-acetamidoanilino)-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108526495
1-benzyl-3-(3,4-difluorophenyl)-1-ethylurea
CID 108989076
N'-benzyl-N'-ethyl-N-[(4-fluorophenyl)methyl]oxamide
CID 108523264

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[benzyl(ethyl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate?
The IUPAC name of [4-[[2-[benzyl(ethyl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate (CID 108523229) is [4-[[2-[benzyl(ethyl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate.
What is the SMILES notation for [4-[[2-[benzyl(ethyl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate?
The canonical SMILES for [4-[[2-[benzyl(ethyl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate is CCN(Cc1ccccc1)C(=O)C(=O)Nc1ccc(SC#N)cc1.
What is the InChIKey of [4-[[2-[benzyl(ethyl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate?
The InChIKey is RWDNJNBLKSTMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-2-21(12-14-6-4-3-5-7-14)18(23)17(22)20-15-8-10-16(11-9-15)24-13-19/h3-11H,2,12H2,1H3,(H,20,22).
What are the key properties of [4-[[2-[benzyl(ethyl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate?
[4-[[2-[benzyl(ethyl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate has a molecular weight of 339.42 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[benzyl(ethyl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate is sourced from PubChem (CID 108523229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).