[4-[[2-[bis(2-hydroxyethyl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate

C13H15N3O4S — CID 108509904

IUPAC[4-[[2-[bis(2-hydroxyethyl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate
SMILESN#CSc1ccc(NC(=O)C(=O)N(CCO)CCO)cc1
InChIInChI=1S/C13H15N3O4S/c14-9-21-11-3-1-10(2-4-11)15-12(19)13(20)16(5-7-17)6-8-18/h1-4,17-18H,5-8H2,(H,15,19)
InChIKeyRIDDQUQRAZGTKZ-UHFFFAOYSA-N
MW309.35 g/mol
LogP0.01
Rot. Bonds6

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

[4-[[2-[bis(2-hydroxyethyl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate (PubChem CID 108509904) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is [4-[[2-[bis(2-hydroxyethyl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[[2-[bis(2-hydroxyethyl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate
PubChem CID108509904
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name[4-[[2-[bis(2-hydroxyethyl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate
SMILESN#CSc1ccc(NC(=O)C(=O)N(CCO)CCO)cc1
InChIInChI=1S/C13H15N3O4S/c14-9-21-11-3-1-10(2-4-11)15-12(19)13(20)16(5-7-17)6-8-18/h1-4,17-18H,5-8H2,(H,15,19)
InChIKeyRIDDQUQRAZGTKZ-UHFFFAOYSA-N
XLogP0.01
TPSA113.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[benzyl(ethyl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108523229
N-[4-(diethylamino)phenyl]-N'-ethyl-N'-(2-hydroxyethyl)oxamide
CID 108525164
[4-[[2-(benzylamino)-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108508936
N-(2-cyanophenyl)-N',N'-bis(2-hydroxyethyl)oxamide
CID 108501514
[4-[[2-(3-acetamidoanilino)-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108526495
N-(3,5-dimethylphenyl)-N',N'-bis(2-hydroxyethyl)oxamide
CID 108509946
[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-(2,3-dimethylanilino)-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108515336
[4-[[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]amino]phenyl] thiocyanate
CID 108520026
N'-butyl-N-(4-cyanophenyl)-N'-propyloxamide
CID 108519413
N'-ethyl-N'-(2-hydroxyethyl)-N-(4-sulfamoylphenyl)oxamide
CID 108508740

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[bis(2-hydroxyethyl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate?
The IUPAC name of [4-[[2-[bis(2-hydroxyethyl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate (CID 108509904) is [4-[[2-[bis(2-hydroxyethyl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate.
What is the SMILES notation for [4-[[2-[bis(2-hydroxyethyl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate?
The canonical SMILES for [4-[[2-[bis(2-hydroxyethyl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate is N#CSc1ccc(NC(=O)C(=O)N(CCO)CCO)cc1.
What is the InChIKey of [4-[[2-[bis(2-hydroxyethyl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate?
The InChIKey is RIDDQUQRAZGTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c14-9-21-11-3-1-10(2-4-11)15-12(19)13(20)16(5-7-17)6-8-18/h1-4,17-18H,5-8H2,(H,15,19).
What are the key properties of [4-[[2-[bis(2-hydroxyethyl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate?
[4-[[2-[bis(2-hydroxyethyl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate has a molecular weight of 309.35 g/mol, XLogP of 0.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[bis(2-hydroxyethyl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate is sourced from PubChem (CID 108509904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).