4-chloro-3-[[3-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid

C22H17ClN2O4S — CID 1304399

IUPAC4-chloro-3-[[3-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(NC(=S)NC(=O)c2cccc(COc3ccccc3)c2)c1
InChIInChI=1S/C22H17ClN2O4S/c23-18-10-9-16(21(27)28)12-19(18)24-22(30)25-20(26)15-6-4-5-14(11-15)13-29-17-7-2-1-3-8-17/h1-12H,13H2,(H,27,28)(H2,24,25,26,30)
InChIKeyNPALJSLZAOJSKJ-UHFFFAOYSA-N
MW440.91 g/mol
LogP4.74
Rot. Bonds6

About 4-chloro-3-[[3-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid

4-chloro-3-[[3-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid (PubChem CID 1304399) has the molecular formula C22H17ClN2O4S and a molecular weight of 440.91 g/mol. Its IUPAC name is 4-chloro-3-[[3-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[[3-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid
PubChem CID1304399
Molecular FormulaC22H17ClN2O4S
Molecular Weight440.91 g/mol
Exact Mass440.06
IUPAC Name4-chloro-3-[[3-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(NC(=S)NC(=O)c2cccc(COc3ccccc3)c2)c1
InChIInChI=1S/C22H17ClN2O4S/c23-18-10-9-16(21(27)28)12-19(18)24-22(30)25-20(26)15-6-4-5-14(11-15)13-29-17-7-2-1-3-8-17/h1-12H,13H2,(H,27,28)(H2,24,25,26,30)
InChIKeyNPALJSLZAOJSKJ-UHFFFAOYSA-N
XLogP4.74
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[3-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid?
The IUPAC name of 4-chloro-3-[[3-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid (CID 1304399) is 4-chloro-3-[[3-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[[3-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid?
The canonical SMILES for 4-chloro-3-[[3-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid is O=C(O)c1ccc(Cl)c(NC(=S)NC(=O)c2cccc(COc3ccccc3)c2)c1.
What is the InChIKey of 4-chloro-3-[[3-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid?
The InChIKey is NPALJSLZAOJSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O4S/c23-18-10-9-16(21(27)28)12-19(18)24-22(30)25-20(26)15-6-4-5-14(11-15)13-29-17-7-2-1-3-8-17/h1-12H,13H2,(H,27,28)(H2,24,25,26,30).
What are the key properties of 4-chloro-3-[[3-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid?
4-chloro-3-[[3-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid has a molecular weight of 440.91 g/mol, XLogP of 4.74, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[3-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid is sourced from PubChem (CID 1304399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).