azanium 2-[[methyl(phenylcarbamothioyl)amino]carbamoyl]benzoic acid

C16H19N4O3S+ — CID 131712306

IUPACazanium 2-[[methyl(phenylcarbamothioyl)amino]carbamoyl]benzoic acid
SMILESCN(NC(=O)c1ccccc1C(=O)O)C(=S)Nc1ccccc1.[NH4+]
InChIInChI=1S/C16H15N3O3S.H3N/c1-19(16(23)17-11-7-3-2-4-8-11)18-14(20)12-9-5-6-10-13(12)15(21)22;/h2-10H,1H3,(H,17,23)(H,18,20)(H,21,22);1H3/p+1
InChIKeyYRNPQLWNRDVKBF-UHFFFAOYSA-O
MW347.42 g/mol
LogP2.73
Rot. Bonds3

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

azanium 2-[[methyl(phenylcarbamothioyl)amino]carbamoyl]benzoic acid (PubChem CID 131712306) has the molecular formula C16H19N4O3S+ and a molecular weight of 347.42 g/mol. Its IUPAC name is azanium 2-[[methyl(phenylcarbamothioyl)amino]carbamoyl]benzoic acid.

Molecular Properties

Compound Nameazanium 2-[[methyl(phenylcarbamothioyl)amino]carbamoyl]benzoic acid
PubChem CID131712306
Molecular FormulaC16H19N4O3S+
Molecular Weight347.42 g/mol
Exact Mass347.12
IUPAC Nameazanium 2-[[methyl(phenylcarbamothioyl)amino]carbamoyl]benzoic acid
SMILESCN(NC(=O)c1ccccc1C(=O)O)C(=S)Nc1ccccc1.[NH4+]
InChIInChI=1S/C16H15N3O3S.H3N/c1-19(16(23)17-11-7-3-2-4-8-11)18-14(20)12-9-5-6-10-13(12)15(21)22;/h2-10H,1H3,(H,17,23)(H,18,20)(H,21,22);1H3/p+1
InChIKeyYRNPQLWNRDVKBF-UHFFFAOYSA-O
XLogP2.73
TPSA118.17 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.73
H-Bond Donors ≤ 54
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'}

Analyze azanium 2-[[methyl(phenylcarbamothioyl)amino]carbamoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of azanium 2-[[methyl(phenylcarbamothioyl)amino]carbamoyl]benzoic acid?
The IUPAC name of azanium 2-[[methyl(phenylcarbamothioyl)amino]carbamoyl]benzoic acid (CID 131712306) is azanium 2-[[methyl(phenylcarbamothioyl)amino]carbamoyl]benzoic acid.
What is the SMILES notation for azanium 2-[[methyl(phenylcarbamothioyl)amino]carbamoyl]benzoic acid?
The canonical SMILES for azanium 2-[[methyl(phenylcarbamothioyl)amino]carbamoyl]benzoic acid is CN(NC(=O)c1ccccc1C(=O)O)C(=S)Nc1ccccc1.[NH4+].
What is the InChIKey of azanium 2-[[methyl(phenylcarbamothioyl)amino]carbamoyl]benzoic acid?
The InChIKey is YRNPQLWNRDVKBF-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H15N3O3S.H3N/c1-19(16(23)17-11-7-3-2-4-8-11)18-14(20)12-9-5-6-10-13(12)15(21)22;/h2-10H,1H3,(H,17,23)(H,18,20)(H,21,22);1H3/p+1.
What are the key properties of azanium 2-[[methyl(phenylcarbamothioyl)amino]carbamoyl]benzoic acid?
azanium 2-[[methyl(phenylcarbamothioyl)amino]carbamoyl]benzoic acid has a molecular weight of 347.42 g/mol, XLogP of 2.73, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 2-[[methyl(phenylcarbamothioyl)amino]carbamoyl]benzoic acid is sourced from PubChem (CID 131712306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).