N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)benzamide

C16H14N2O3S — CID 709365

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)benzamide
SMILESO=C(NC(=S)Nc1ccc2c(c1)OCCO2)c1ccccc1
InChIInChI=1S/C16H14N2O3S/c19-15(11-4-2-1-3-5-11)18-16(22)17-12-6-7-13-14(10-12)21-9-8-20-13/h1-7,10H,8-9H2,(H2,17,18,19,22)
InChIKeyDNIYSTOLEMJBHT-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.58
Rot. Bonds2

About N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)benzamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)benzamide (PubChem CID 709365) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)benzamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)benzamide
PubChem CID709365
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)benzamide
SMILESO=C(NC(=S)Nc1ccc2c(c1)OCCO2)c1ccccc1
InChIInChI=1S/C16H14N2O3S/c19-15(11-4-2-1-3-5-11)18-16(22)17-12-6-7-13-14(10-12)21-9-8-20-13/h1-7,10H,8-9H2,(H2,17,18,19,22)
InChIKeyDNIYSTOLEMJBHT-UHFFFAOYSA-N
XLogP2.58
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)benzamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)benzamide (CID 709365) is N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)benzamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)benzamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)benzamide is O=C(NC(=S)Nc1ccc2c(c1)OCCO2)c1ccccc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)benzamide?
The InChIKey is DNIYSTOLEMJBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c19-15(11-4-2-1-3-5-11)18-16(22)17-12-6-7-13-14(10-12)21-9-8-20-13/h1-7,10H,8-9H2,(H2,17,18,19,22).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)benzamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)benzamide has a molecular weight of 314.37 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)benzamide is sourced from PubChem (CID 709365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).