2-[[(E)-N-(diethylcarbamothioyl)-C-phenylcarbonimidoyl]amino]benzoic acid

C19H21N3O2S — CID 139127842

IUPAC2-[[(E)-N-(diethylcarbamothioyl)-C-phenylcarbonimidoyl]amino]benzoic acid
SMILESCCN(CC)C(=S)/N=C(/Nc1ccccc1C(=O)O)c1ccccc1
InChIInChI=1S/C19H21N3O2S/c1-3-22(4-2)19(25)21-17(14-10-6-5-7-11-14)20-16-13-9-8-12-15(16)18(23)24/h5-13H,3-4H2,1-2H3,(H,23,24)(H,20,21,25)
InChIKeyZDFSQMPTOKFSGJ-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.87
Rot. Bonds5

About 2-[[(E)-N-(diethylcarbamothioyl)-C-phenylcarbonimidoyl]amino]benzoic acid

2-[[(E)-N-(diethylcarbamothioyl)-C-phenylcarbonimidoyl]amino]benzoic acid (PubChem CID 139127842) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 2-[[(E)-N-(diethylcarbamothioyl)-C-phenylcarbonimidoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(E)-N-(diethylcarbamothioyl)-C-phenylcarbonimidoyl]amino]benzoic acid
PubChem CID139127842
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name2-[[(E)-N-(diethylcarbamothioyl)-C-phenylcarbonimidoyl]amino]benzoic acid
SMILESCCN(CC)C(=S)/N=C(/Nc1ccccc1C(=O)O)c1ccccc1
InChIInChI=1S/C19H21N3O2S/c1-3-22(4-2)19(25)21-17(14-10-6-5-7-11-14)20-16-13-9-8-12-15(16)18(23)24/h5-13H,3-4H2,1-2H3,(H,23,24)(H,20,21,25)
InChIKeyZDFSQMPTOKFSGJ-UHFFFAOYSA-N
XLogP3.87
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-[(2-diphenylphosphanylanilino)-phenylmethylidene]-1,1-diethylthiourea
CID 177451514
2-[[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]amino]benzoic acid
CID 66787006
2-[3-(diethylamino)propanoylamino]benzoic acid
CID 559444
[diethylamino(phenyl)methylidene]carbamothioylcarbamic acid
CID 173131051
2-[[cyclobutylmethyl(ethyl)carbamoyl]amino]benzoic acid
CID 107400204
CID 170843062
CID 170843062
N-[[diethylamino(phenyl)methylidene]carbamothioyl]benzamide
CID 90791019
ethane;2-[(4-hydroxybenzoyl)amino]benzoic acid
CID 143368686
2-[2-(diethylamino)-2-oxoethyl]benzoic acid
CID 115923676
1-(benzenecarbonothioyl)-3,3-diethyl-1-methylurea
CID 13184586
2-[(2-chloro-5-methylbenzoyl)carbamothioylamino]benzoic acid
CID 58190030
2-[[4-[ethyl(propyl)amino]benzoyl]amino]benzoic acid
CID 126837218

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-N-(diethylcarbamothioyl)-C-phenylcarbonimidoyl]amino]benzoic acid?
The IUPAC name of 2-[[(E)-N-(diethylcarbamothioyl)-C-phenylcarbonimidoyl]amino]benzoic acid (CID 139127842) is 2-[[(E)-N-(diethylcarbamothioyl)-C-phenylcarbonimidoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(E)-N-(diethylcarbamothioyl)-C-phenylcarbonimidoyl]amino]benzoic acid?
The canonical SMILES for 2-[[(E)-N-(diethylcarbamothioyl)-C-phenylcarbonimidoyl]amino]benzoic acid is CCN(CC)C(=S)/N=C(/Nc1ccccc1C(=O)O)c1ccccc1.
What is the InChIKey of 2-[[(E)-N-(diethylcarbamothioyl)-C-phenylcarbonimidoyl]amino]benzoic acid?
The InChIKey is ZDFSQMPTOKFSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-3-22(4-2)19(25)21-17(14-10-6-5-7-11-14)20-16-13-9-8-12-15(16)18(23)24/h5-13H,3-4H2,1-2H3,(H,23,24)(H,20,21,25).
What are the key properties of 2-[[(E)-N-(diethylcarbamothioyl)-C-phenylcarbonimidoyl]amino]benzoic acid?
2-[[(E)-N-(diethylcarbamothioyl)-C-phenylcarbonimidoyl]amino]benzoic acid has a molecular weight of 355.46 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-N-(diethylcarbamothioyl)-C-phenylcarbonimidoyl]amino]benzoic acid is sourced from PubChem (CID 139127842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).