N-(benzylcarbamothioyl)-1,3-benzodioxole-5-carboxamide

C16H14N2O3S — CID 953635

IUPACN-(benzylcarbamothioyl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC(=S)NCc1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H14N2O3S/c19-15(12-6-7-13-14(8-12)21-10-20-13)18-16(22)17-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H2,17,18,19,22)
InChIKeyBQGFVPVBPAIIPR-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.22
Rot. Bonds3

About N-(benzylcarbamothioyl)-1,3-benzodioxole-5-carboxamide

N-(benzylcarbamothioyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 953635) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is N-(benzylcarbamothioyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(benzylcarbamothioyl)-1,3-benzodioxole-5-carboxamide
PubChem CID953635
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC NameN-(benzylcarbamothioyl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC(=S)NCc1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H14N2O3S/c19-15(12-6-7-13-14(8-12)21-10-20-13)18-16(22)17-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H2,17,18,19,22)
InChIKeyBQGFVPVBPAIIPR-UHFFFAOYSA-N
XLogP2.22
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.22
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-(benzylcarbamothioyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(benzylcarbamothioyl)-1,3-benzodioxole-5-carboxamide (CID 953635) is N-(benzylcarbamothioyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(benzylcarbamothioyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(benzylcarbamothioyl)-1,3-benzodioxole-5-carboxamide is O=C(NC(=S)NCc1ccccc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(benzylcarbamothioyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is BQGFVPVBPAIIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c19-15(12-6-7-13-14(8-12)21-10-20-13)18-16(22)17-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H2,17,18,19,22).
What are the key properties of N-(benzylcarbamothioyl)-1,3-benzodioxole-5-carboxamide?
N-(benzylcarbamothioyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 314.37 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylcarbamothioyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 953635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).