N-(2,1,3-benzoxadiazol-4-ylcarbamothioyl)benzamide

C14H10N4O2S — CID 2826341

IUPACN-(2,1,3-benzoxadiazol-4-ylcarbamothioyl)benzamide
SMILESO=C(NC(=S)Nc1cccc2nonc12)c1ccccc1
InChIInChI=1S/C14H10N4O2S/c19-13(9-5-2-1-3-6-9)16-14(21)15-10-7-4-8-11-12(10)18-20-17-11/h1-8H,(H2,15,16,19,21)
InChIKeyDGQTUBGUJRJBOD-UHFFFAOYSA-N
MW298.33 g/mol
LogP2.35
Rot. Bonds2

About N-(2,1,3-benzoxadiazol-4-ylcarbamothioyl)benzamide

N-(2,1,3-benzoxadiazol-4-ylcarbamothioyl)benzamide (PubChem CID 2826341) has the molecular formula C14H10N4O2S and a molecular weight of 298.33 g/mol. Its IUPAC name is N-(2,1,3-benzoxadiazol-4-ylcarbamothioyl)benzamide.

Molecular Properties

Compound NameN-(2,1,3-benzoxadiazol-4-ylcarbamothioyl)benzamide
PubChem CID2826341
Molecular FormulaC14H10N4O2S
Molecular Weight298.33 g/mol
Exact Mass298.05
IUPAC NameN-(2,1,3-benzoxadiazol-4-ylcarbamothioyl)benzamide
SMILESO=C(NC(=S)Nc1cccc2nonc12)c1ccccc1
InChIInChI=1S/C14H10N4O2S/c19-13(9-5-2-1-3-6-9)16-14(21)15-10-7-4-8-11-12(10)18-20-17-11/h1-8H,(H2,15,16,19,21)
InChIKeyDGQTUBGUJRJBOD-UHFFFAOYSA-N
XLogP2.35
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzoxadiazol-4-ylcarbamothioyl)benzamide?
The IUPAC name of N-(2,1,3-benzoxadiazol-4-ylcarbamothioyl)benzamide (CID 2826341) is N-(2,1,3-benzoxadiazol-4-ylcarbamothioyl)benzamide.
What is the SMILES notation for N-(2,1,3-benzoxadiazol-4-ylcarbamothioyl)benzamide?
The canonical SMILES for N-(2,1,3-benzoxadiazol-4-ylcarbamothioyl)benzamide is O=C(NC(=S)Nc1cccc2nonc12)c1ccccc1.
What is the InChIKey of N-(2,1,3-benzoxadiazol-4-ylcarbamothioyl)benzamide?
The InChIKey is DGQTUBGUJRJBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O2S/c19-13(9-5-2-1-3-6-9)16-14(21)15-10-7-4-8-11-12(10)18-20-17-11/h1-8H,(H2,15,16,19,21).
What are the key properties of N-(2,1,3-benzoxadiazol-4-ylcarbamothioyl)benzamide?
N-(2,1,3-benzoxadiazol-4-ylcarbamothioyl)benzamide has a molecular weight of 298.33 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzoxadiazol-4-ylcarbamothioyl)benzamide is sourced from PubChem (CID 2826341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).