potassium 2-[[methyl(phenylcarbamothioyl)amino]carbamoyl]benzoate

C16H14KN3O3S — CID 23704508

IUPACpotassium 2-[[methyl(phenylcarbamothioyl)amino]carbamoyl]benzoate
SMILESCN(NC(=O)c1ccccc1C(=O)[O-])C(=S)Nc1ccccc1.[K+]
InChIInChI=1S/C16H15N3O3S.K/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);/q;+1/p-1
InChIKeyPTFLHDCXDQLNBO-UHFFFAOYSA-M
MW367.47 g/mol
LogP-1.97
Rot. Bonds3

About potassium 2-[[methyl(phenylcarbamothioyl)amino]carbamoyl]benzoate

potassium 2-[[methyl(phenylcarbamothioyl)amino]carbamoyl]benzoate (PubChem CID 23704508) has the molecular formula C16H14KN3O3S and a molecular weight of 367.47 g/mol. Its IUPAC name is potassium 2-[[methyl(phenylcarbamothioyl)amino]carbamoyl]benzoate.

Molecular Properties

Compound Namepotassium 2-[[methyl(phenylcarbamothioyl)amino]carbamoyl]benzoate
PubChem CID23704508
Molecular FormulaC16H14KN3O3S
Molecular Weight367.47 g/mol
Exact Mass367.04
IUPAC Namepotassium 2-[[methyl(phenylcarbamothioyl)amino]carbamoyl]benzoate
SMILESCN(NC(=O)c1ccccc1C(=O)[O-])C(=S)Nc1ccccc1.[K+]
InChIInChI=1S/C16H15N3O3S.K/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);/q;+1/p-1
InChIKeyPTFLHDCXDQLNBO-UHFFFAOYSA-M
XLogP-1.97
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 5-1.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 potassium 2-[[methyl(phenylcarbamothioyl)amino]carbamoyl]benzoate?
The IUPAC name of potassium 2-[[methyl(phenylcarbamothioyl)amino]carbamoyl]benzoate (CID 23704508) is potassium 2-[[methyl(phenylcarbamothioyl)amino]carbamoyl]benzoate.
What is the SMILES notation for potassium 2-[[methyl(phenylcarbamothioyl)amino]carbamoyl]benzoate?
The canonical SMILES for potassium 2-[[methyl(phenylcarbamothioyl)amino]carbamoyl]benzoate is CN(NC(=O)c1ccccc1C(=O)[O-])C(=S)Nc1ccccc1.[K+].
What is the InChIKey of potassium 2-[[methyl(phenylcarbamothioyl)amino]carbamoyl]benzoate?
The InChIKey is PTFLHDCXDQLNBO-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15N3O3S.K/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);/q;+1/p-1.
What are the key properties of potassium 2-[[methyl(phenylcarbamothioyl)amino]carbamoyl]benzoate?
potassium 2-[[methyl(phenylcarbamothioyl)amino]carbamoyl]benzoate has a molecular weight of 367.47 g/mol, XLogP of -1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-[[methyl(phenylcarbamothioyl)amino]carbamoyl]benzoate is sourced from PubChem (CID 23704508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).