3-[[2-methoxy-5-(phenylcarbamoyl)phenyl]carbamothioylamino]benzoic acid

C22H19N3O4S — CID 54445185

IUPAC3-[[2-methoxy-5-(phenylcarbamoyl)phenyl]carbamothioylamino]benzoic acid
SMILESCOc1ccc(C(=O)Nc2ccccc2)cc1NC(=S)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C22H19N3O4S/c1-29-19-11-10-14(20(26)23-16-7-3-2-4-8-16)13-18(19)25-22(30)24-17-9-5-6-15(12-17)21(27)28/h2-13H,1H3,(H,23,26)(H,27,28)(H2,24,25,30)
InChIKeyWQZGZCIVCVEQJK-UHFFFAOYSA-N
MW421.48 g/mol
LogP4.45
Rot. Bonds6

About 3-[[2-methoxy-5-(phenylcarbamoyl)phenyl]carbamothioylamino]benzoic acid

3-[[2-methoxy-5-(phenylcarbamoyl)phenyl]carbamothioylamino]benzoic acid (PubChem CID 54445185) has the molecular formula C22H19N3O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is 3-[[2-methoxy-5-(phenylcarbamoyl)phenyl]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3-[[2-methoxy-5-(phenylcarbamoyl)phenyl]carbamothioylamino]benzoic acid
PubChem CID54445185
Molecular FormulaC22H19N3O4S
Molecular Weight421.48 g/mol
Exact Mass421.11
IUPAC Name3-[[2-methoxy-5-(phenylcarbamoyl)phenyl]carbamothioylamino]benzoic acid
SMILESCOc1ccc(C(=O)Nc2ccccc2)cc1NC(=S)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C22H19N3O4S/c1-29-19-11-10-14(20(26)23-16-7-3-2-4-8-16)13-18(19)25-22(30)24-17-9-5-6-15(12-17)21(27)28/h2-13H,1H3,(H,23,26)(H,27,28)(H2,24,25,30)
InChIKeyWQZGZCIVCVEQJK-UHFFFAOYSA-N
XLogP4.45
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[2-methoxy-5-(phenylcarbamoyl)phenyl]carbamothioylamino]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

Related Compounds

3-[(3-acetylphenyl)carbamothioylamino]-4-methoxy-N-phenylbenzamide
CID 54111046
3-[(3-cyanophenyl)carbamothioylamino]-4-methoxy-N-phenylbenzamide
CID 54153620
3-acetamido-N-(3-acetylphenyl)-4-methoxybenzamide
CID 110764313
3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 2294763
3-[(4-ethoxy-3-methoxybenzoyl)amino]benzoic acid
CID 45426053
3-[(3-fluorobenzoyl)amino]-4-methoxybenzoic acid
CID 28667508
N-(3-methylphenyl)-3-(phenylcarbamothioylamino)benzamide
CID 26164526
3-(cyclopentanecarbonylamino)-4-methoxy-N-phenylbenzamide
CID 70686592
3,4-dimethoxy-N-(phenylcarbamothioyl)benzamide
CID 815886
3-[(4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 802596
N-[(3-benzamidophenyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 22780287
3-[(2-hydroxy-2-phenylacetyl)amino]-4-methoxy-N-phenylbenzamide
CID 18626235

Frequently Asked Questions

What is the IUPAC name of 3-[[2-methoxy-5-(phenylcarbamoyl)phenyl]carbamothioylamino]benzoic acid?
The IUPAC name of 3-[[2-methoxy-5-(phenylcarbamoyl)phenyl]carbamothioylamino]benzoic acid (CID 54445185) is 3-[[2-methoxy-5-(phenylcarbamoyl)phenyl]carbamothioylamino]benzoic acid.
What is the SMILES notation for 3-[[2-methoxy-5-(phenylcarbamoyl)phenyl]carbamothioylamino]benzoic acid?
The canonical SMILES for 3-[[2-methoxy-5-(phenylcarbamoyl)phenyl]carbamothioylamino]benzoic acid is COc1ccc(C(=O)Nc2ccccc2)cc1NC(=S)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-methoxy-5-(phenylcarbamoyl)phenyl]carbamothioylamino]benzoic acid?
The InChIKey is WQZGZCIVCVEQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S/c1-29-19-11-10-14(20(26)23-16-7-3-2-4-8-16)13-18(19)25-22(30)24-17-9-5-6-15(12-17)21(27)28/h2-13H,1H3,(H,23,26)(H,27,28)(H2,24,25,30).
What are the key properties of 3-[[2-methoxy-5-(phenylcarbamoyl)phenyl]carbamothioylamino]benzoic acid?
3-[[2-methoxy-5-(phenylcarbamoyl)phenyl]carbamothioylamino]benzoic acid has a molecular weight of 421.48 g/mol, XLogP of 4.45, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methoxy-5-(phenylcarbamoyl)phenyl]carbamothioylamino]benzoic acid is sourced from PubChem (CID 54445185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).