[4-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]amino]phenyl] thiocyanate

C17H13N3O4S — CID 108508572

IUPAC[4-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]amino]phenyl] thiocyanate
SMILESN#CSc1ccc(NC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H13N3O4S/c18-9-25-13-4-2-12(3-5-13)20-17(22)16(21)19-8-11-1-6-14-15(7-11)24-10-23-14/h1-7H,8,10H2,(H,19,21)(H,20,22)
InChIKeyIZFUJMMFXUCPSQ-UHFFFAOYSA-N
MW355.38 g/mol
LogP2.24
Rot. Bonds4

About [4-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]amino]phenyl] thiocyanate

[4-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]amino]phenyl] thiocyanate (PubChem CID 108508572) has the molecular formula C17H13N3O4S and a molecular weight of 355.38 g/mol. Its IUPAC name is [4-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]amino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]amino]phenyl] thiocyanate
PubChem CID108508572
Molecular FormulaC17H13N3O4S
Molecular Weight355.38 g/mol
Exact Mass355.06
IUPAC Name[4-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]amino]phenyl] thiocyanate
SMILESN#CSc1ccc(NC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H13N3O4S/c18-9-25-13-4-2-12(3-5-13)20-17(22)16(21)19-8-11-1-6-14-15(7-11)24-10-23-14/h1-7H,8,10H2,(H,19,21)(H,20,22)
InChIKeyIZFUJMMFXUCPSQ-UHFFFAOYSA-N
XLogP2.24
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 52.24
H-Bond Donors ≤ 52
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

N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-cyanophenyl)oxamide
CID 108508533
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3,4-difluorophenyl)oxamide
CID 18588725
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-carbamoylphenyl)oxamide
CID 7584983
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methoxyphenyl)oxamide
CID 4037055
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)oxamide
CID 108985031
N-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide
CID 108508570
N'-(1,3-benzodioxol-5-yl)-N-[(4-ethylphenyl)methyl]oxamide
CID 2290813
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-fluorophenyl)oxamide
CID 3136649
N'-(3-acetylphenyl)-N-(1,3-benzodioxol-5-ylmethyl)oxamide
CID 2989792
N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074
N'-(1,3-benzodioxol-5-ylmethyl)oxamide
CID 3122126
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,6-dichlorophenyl)oxamide
CID 108508618

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]amino]phenyl] thiocyanate?
The IUPAC name of [4-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]amino]phenyl] thiocyanate (CID 108508572) is [4-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]amino]phenyl] thiocyanate.
What is the SMILES notation for [4-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]amino]phenyl] thiocyanate?
The canonical SMILES for [4-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]amino]phenyl] thiocyanate is N#CSc1ccc(NC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of [4-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]amino]phenyl] thiocyanate?
The InChIKey is IZFUJMMFXUCPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4S/c18-9-25-13-4-2-12(3-5-13)20-17(22)16(21)19-8-11-1-6-14-15(7-11)24-10-23-14/h1-7H,8,10H2,(H,19,21)(H,20,22).
What are the key properties of [4-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]amino]phenyl] thiocyanate?
[4-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]amino]phenyl] thiocyanate has a molecular weight of 355.38 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]amino]phenyl] thiocyanate is sourced from PubChem (CID 108508572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).