4-[[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetyl]amino]benzoic acid

C22H19N3O3S2 — CID 19316379

IUPAC4-[[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetyl]amino]benzoic acid
SMILESO=C(CSc1cccc(NC(=S)Nc2ccccc2)c1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H19N3O3S2/c26-20(23-17-11-9-15(10-12-17)21(27)28)14-30-19-8-4-7-18(13-19)25-22(29)24-16-5-2-1-3-6-16/h1-13H,14H2,(H,23,26)(H,27,28)(H2,24,25,29)
InChIKeyHRDDMLAWINQQHE-UHFFFAOYSA-N
MW437.55 g/mol
LogP4.92
Rot. Bonds7

About 4-[[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetyl]amino]benzoic acid

4-[[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetyl]amino]benzoic acid (PubChem CID 19316379) has the molecular formula C22H19N3O3S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 4-[[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetyl]amino]benzoic acid
PubChem CID19316379
Molecular FormulaC22H19N3O3S2
Molecular Weight437.55 g/mol
Exact Mass437.09
IUPAC Name4-[[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetyl]amino]benzoic acid
SMILESO=C(CSc1cccc(NC(=S)Nc2ccccc2)c1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H19N3O3S2/c26-20(23-17-11-9-15(10-12-17)21(27)28)14-30-19-8-4-7-18(13-19)25-22(29)24-16-5-2-1-3-6-16/h1-13H,14H2,(H,23,26)(H,27,28)(H2,24,25,29)
InChIKeyHRDDMLAWINQQHE-UHFFFAOYSA-N
XLogP4.92
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 54.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-iodophenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316369
N-(4-acetamidophenyl)-2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19317247
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-pyridin-4-ylacetamide
CID 19318230
N-(4-ethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316374
4-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 18903938
4-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid
CID 18907682
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 19317209
N-(2,6-dimethylphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316362
4-[[3-[2-(4-carboxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896534
1-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea
CID 19300075
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-chloro-4-fluorophenyl)acetamide
CID 19317196
N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-3,3-dimethylbutanamide
CID 18907338

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetyl]amino]benzoic acid (CID 19316379) is 4-[[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetyl]amino]benzoic acid is O=C(CSc1cccc(NC(=S)Nc2ccccc2)c1)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetyl]amino]benzoic acid?
The InChIKey is HRDDMLAWINQQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S2/c26-20(23-17-11-9-15(10-12-17)21(27)28)14-30-19-8-4-7-18(13-19)25-22(29)24-16-5-2-1-3-6-16/h1-13H,14H2,(H,23,26)(H,27,28)(H2,24,25,29).
What are the key properties of 4-[[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetyl]amino]benzoic acid?
4-[[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetyl]amino]benzoic acid has a molecular weight of 437.55 g/mol, XLogP of 4.92, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetyl]amino]benzoic acid is sourced from PubChem (CID 19316379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).