2-[[benzyl(phenylcarbamothioyl)amino]carbamoyl]benzoic acid

C22H19N3O3S — CID 13337512

IUPAC2-[[benzyl(phenylcarbamothioyl)amino]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NN(Cc1ccccc1)C(=S)Nc1ccccc1
InChIInChI=1S/C22H19N3O3S/c26-20(18-13-7-8-14-19(18)21(27)28)24-25(15-16-9-3-1-4-10-16)22(29)23-17-11-5-2-6-12-17/h1-14H,15H2,(H,23,29)(H,24,26)(H,27,28)
InChIKeyVODVGDXGQXPYSU-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.93
Rot. Bonds5

About 2-[[benzyl(phenylcarbamothioyl)amino]carbamoyl]benzoic acid

2-[[benzyl(phenylcarbamothioyl)amino]carbamoyl]benzoic acid (PubChem CID 13337512) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-[[benzyl(phenylcarbamothioyl)amino]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[benzyl(phenylcarbamothioyl)amino]carbamoyl]benzoic acid
PubChem CID13337512
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Name2-[[benzyl(phenylcarbamothioyl)amino]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NN(Cc1ccccc1)C(=S)Nc1ccccc1
InChIInChI=1S/C22H19N3O3S/c26-20(18-13-7-8-14-19(18)21(27)28)24-25(15-16-9-3-1-4-10-16)22(29)23-17-11-5-2-6-12-17/h1-14H,15H2,(H,23,29)(H,24,26)(H,27,28)
InChIKeyVODVGDXGQXPYSU-UHFFFAOYSA-N
XLogP3.93
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl(phenylcarbamothioyl)amino]carbamoyl]benzoic acid?
The IUPAC name of 2-[[benzyl(phenylcarbamothioyl)amino]carbamoyl]benzoic acid (CID 13337512) is 2-[[benzyl(phenylcarbamothioyl)amino]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[benzyl(phenylcarbamothioyl)amino]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[benzyl(phenylcarbamothioyl)amino]carbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)NN(Cc1ccccc1)C(=S)Nc1ccccc1.
What is the InChIKey of 2-[[benzyl(phenylcarbamothioyl)amino]carbamoyl]benzoic acid?
The InChIKey is VODVGDXGQXPYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c26-20(18-13-7-8-14-19(18)21(27)28)24-25(15-16-9-3-1-4-10-16)22(29)23-17-11-5-2-6-12-17/h1-14H,15H2,(H,23,29)(H,24,26)(H,27,28).
What are the key properties of 2-[[benzyl(phenylcarbamothioyl)amino]carbamoyl]benzoic acid?
2-[[benzyl(phenylcarbamothioyl)amino]carbamoyl]benzoic acid has a molecular weight of 405.48 g/mol, XLogP of 3.93, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl(phenylcarbamothioyl)amino]carbamoyl]benzoic acid is sourced from PubChem (CID 13337512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).