N-(1,3-benzodioxol-5-ylcarbamothioyl)benzamide

C15H12N2O3S — CID 881682

IUPACN-(1,3-benzodioxol-5-ylcarbamothioyl)benzamide
SMILESO=C(NC(=S)Nc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C15H12N2O3S/c18-14(10-4-2-1-3-5-10)17-15(21)16-11-6-7-12-13(8-11)20-9-19-12/h1-8H,9H2,(H2,16,17,18,21)
InChIKeyLNZFAJIMQDIJAR-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.54
Rot. Bonds2

About N-(1,3-benzodioxol-5-ylcarbamothioyl)benzamide

N-(1,3-benzodioxol-5-ylcarbamothioyl)benzamide (PubChem CID 881682) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylcarbamothioyl)benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylcarbamothioyl)benzamide
PubChem CID881682
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC NameN-(1,3-benzodioxol-5-ylcarbamothioyl)benzamide
SMILESO=C(NC(=S)Nc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C15H12N2O3S/c18-14(10-4-2-1-3-5-10)17-15(21)16-11-6-7-12-13(8-11)20-9-19-12/h1-8H,9H2,(H2,16,17,18,21)
InChIKeyLNZFAJIMQDIJAR-UHFFFAOYSA-N
XLogP2.54
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.54
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-(1,3-benzodioxol-5-ylcarbamothioyl)benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylcarbamothioyl)benzamide (CID 881682) is N-(1,3-benzodioxol-5-ylcarbamothioyl)benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylcarbamothioyl)benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylcarbamothioyl)benzamide is O=C(NC(=S)Nc1ccc2c(c1)OCO2)c1ccccc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylcarbamothioyl)benzamide?
The InChIKey is LNZFAJIMQDIJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S/c18-14(10-4-2-1-3-5-10)17-15(21)16-11-6-7-12-13(8-11)20-9-19-12/h1-8H,9H2,(H2,16,17,18,21).
What are the key properties of N-(1,3-benzodioxol-5-ylcarbamothioyl)benzamide?
N-(1,3-benzodioxol-5-ylcarbamothioyl)benzamide has a molecular weight of 300.34 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylcarbamothioyl)benzamide is sourced from PubChem (CID 881682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).