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

C16H16N4O3S — CID 88746550

IUPAC2-[amino-[methyl(phenylcarbamothioyl)amino]carbamoyl]benzoic acid
SMILESCN(C(=S)Nc1ccccc1)N(N)C(=O)c1ccccc1C(=O)O
InChIInChI=1S/C16H16N4O3S/c1-19(16(24)18-11-7-3-2-4-8-11)20(17)14(21)12-9-5-6-10-13(12)15(22)23/h2-10H,17H2,1H3,(H,18,24)(H,22,23)
InChIKeyFQQUYVSCOLITEN-UHFFFAOYSA-N
MW344.40 g/mol
LogP1.94
Rot. Bonds3

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

2-[amino-[methyl(phenylcarbamothioyl)amino]carbamoyl]benzoic acid (PubChem CID 88746550) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is 2-[amino-[methyl(phenylcarbamothioyl)amino]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[amino-[methyl(phenylcarbamothioyl)amino]carbamoyl]benzoic acid
PubChem CID88746550
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Name2-[amino-[methyl(phenylcarbamothioyl)amino]carbamoyl]benzoic acid
SMILESCN(C(=S)Nc1ccccc1)N(N)C(=O)c1ccccc1C(=O)O
InChIInChI=1S/C16H16N4O3S/c1-19(16(24)18-11-7-3-2-4-8-11)20(17)14(21)12-9-5-6-10-13(12)15(22)23/h2-10H,17H2,1H3,(H,18,24)(H,22,23)
InChIKeyFQQUYVSCOLITEN-UHFFFAOYSA-N
XLogP1.94
TPSA98.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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-[amino-[methyl(phenylcarbamothioyl)amino]carbamoyl]benzoic acid?
The IUPAC name of 2-[amino-[methyl(phenylcarbamothioyl)amino]carbamoyl]benzoic acid (CID 88746550) is 2-[amino-[methyl(phenylcarbamothioyl)amino]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[amino-[methyl(phenylcarbamothioyl)amino]carbamoyl]benzoic acid?
The canonical SMILES for 2-[amino-[methyl(phenylcarbamothioyl)amino]carbamoyl]benzoic acid is CN(C(=S)Nc1ccccc1)N(N)C(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[amino-[methyl(phenylcarbamothioyl)amino]carbamoyl]benzoic acid?
The InChIKey is FQQUYVSCOLITEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-19(16(24)18-11-7-3-2-4-8-11)20(17)14(21)12-9-5-6-10-13(12)15(22)23/h2-10H,17H2,1H3,(H,18,24)(H,22,23).
What are the key properties of 2-[amino-[methyl(phenylcarbamothioyl)amino]carbamoyl]benzoic acid?
2-[amino-[methyl(phenylcarbamothioyl)amino]carbamoyl]benzoic acid has a molecular weight of 344.40 g/mol, XLogP of 1.94, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[methyl(phenylcarbamothioyl)amino]carbamoyl]benzoic acid is sourced from PubChem (CID 88746550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).