[4-[(2-morpholin-4-yl-2-oxoacetyl)amino]phenyl] thiocyanate

C13H13N3O3S — CID 108509738

IUPAC[4-[(2-morpholin-4-yl-2-oxoacetyl)amino]phenyl] thiocyanate
SMILESN#CSc1ccc(NC(=O)C(=O)N2CCOCC2)cc1
InChIInChI=1S/C13H13N3O3S/c14-9-20-11-3-1-10(2-4-11)15-12(17)13(18)16-5-7-19-8-6-16/h1-4H,5-8H2,(H,15,17)
InChIKeyAAXOTTWBHGHERY-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.06
Rot. Bonds2

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

[4-[(2-morpholin-4-yl-2-oxoacetyl)amino]phenyl] thiocyanate (PubChem CID 108509738) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is [4-[(2-morpholin-4-yl-2-oxoacetyl)amino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[(2-morpholin-4-yl-2-oxoacetyl)amino]phenyl] thiocyanate
PubChem CID108509738
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name[4-[(2-morpholin-4-yl-2-oxoacetyl)amino]phenyl] thiocyanate
SMILESN#CSc1ccc(NC(=O)C(=O)N2CCOCC2)cc1
InChIInChI=1S/C13H13N3O3S/c14-9-20-11-3-1-10(2-4-11)15-12(17)13(18)16-5-7-19-8-6-16/h1-4H,5-8H2,(H,15,17)
InChIKeyAAXOTTWBHGHERY-UHFFFAOYSA-N
XLogP1.06
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.06
H-Bond Donors ≤ 51
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-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108527865
ethyl 1-[2-oxo-2-(4-thiocyanatoanilino)acetyl]piperidine-4-carboxylate
CID 108504242
N-(4-cyanophenyl)morpholine-4-carboxamide
CID 4984315
[4-[[2-[(4-methylpiperazin-1-yl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108527864
ethyl 4-[(2-morpholin-4-yl-2-oxoacetyl)amino]benzoate
CID 2250451
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-morpholin-4-yl-2-oxoacetamide
CID 108509700
[4-[[2-oxo-2-(pyridin-3-ylamino)acetyl]amino]phenyl] thiocyanate
CID 108526001
N-(4-hydroxy-2-methylphenyl)-2-morpholin-4-yl-2-oxoacetamide
CID 108509448
[4-[[2-(2,3-dimethylanilino)-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108515336
[4-[[2-(benzylamino)-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108508936
N-(4-chlorophenyl)-1,3-oxazolidine-3-carboxamide
CID 110749558
N-(4-acetamidophenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoacetamide
CID 45001311

Frequently Asked Questions

What is the IUPAC name of [4-[(2-morpholin-4-yl-2-oxoacetyl)amino]phenyl] thiocyanate?
The IUPAC name of [4-[(2-morpholin-4-yl-2-oxoacetyl)amino]phenyl] thiocyanate (CID 108509738) is [4-[(2-morpholin-4-yl-2-oxoacetyl)amino]phenyl] thiocyanate.
What is the SMILES notation for [4-[(2-morpholin-4-yl-2-oxoacetyl)amino]phenyl] thiocyanate?
The canonical SMILES for [4-[(2-morpholin-4-yl-2-oxoacetyl)amino]phenyl] thiocyanate is N#CSc1ccc(NC(=O)C(=O)N2CCOCC2)cc1.
What is the InChIKey of [4-[(2-morpholin-4-yl-2-oxoacetyl)amino]phenyl] thiocyanate?
The InChIKey is AAXOTTWBHGHERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c14-9-20-11-3-1-10(2-4-11)15-12(17)13(18)16-5-7-19-8-6-16/h1-4H,5-8H2,(H,15,17).
What are the key properties of [4-[(2-morpholin-4-yl-2-oxoacetyl)amino]phenyl] thiocyanate?
[4-[(2-morpholin-4-yl-2-oxoacetyl)amino]phenyl] thiocyanate has a molecular weight of 291.33 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-morpholin-4-yl-2-oxoacetyl)amino]phenyl] thiocyanate is sourced from PubChem (CID 108509738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).