2-chloro-N-[3-[(2-phenoxyacetyl)carbamothioylamino]phenyl]benzamide

C22H18ClN3O3S — CID 1346520

IUPAC2-chloro-N-[3-[(2-phenoxyacetyl)carbamothioylamino]phenyl]benzamide
SMILESO=C(COc1ccccc1)NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C22H18ClN3O3S/c23-19-12-5-4-11-18(19)21(28)24-15-7-6-8-16(13-15)25-22(30)26-20(27)14-29-17-9-2-1-3-10-17/h1-13H,14H2,(H,24,28)(H2,25,26,27,30)
InChIKeyZJHJVTUFJGPZOZ-UHFFFAOYSA-N
MW439.92 g/mol
LogP4.48
Rot. Bonds6

About 2-chloro-N-[3-[(2-phenoxyacetyl)carbamothioylamino]phenyl]benzamide

2-chloro-N-[3-[(2-phenoxyacetyl)carbamothioylamino]phenyl]benzamide (PubChem CID 1346520) has the molecular formula C22H18ClN3O3S and a molecular weight of 439.92 g/mol. Its IUPAC name is 2-chloro-N-[3-[(2-phenoxyacetyl)carbamothioylamino]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[(2-phenoxyacetyl)carbamothioylamino]phenyl]benzamide
PubChem CID1346520
Molecular FormulaC22H18ClN3O3S
Molecular Weight439.92 g/mol
Exact Mass439.08
IUPAC Name2-chloro-N-[3-[(2-phenoxyacetyl)carbamothioylamino]phenyl]benzamide
SMILESO=C(COc1ccccc1)NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C22H18ClN3O3S/c23-19-12-5-4-11-18(19)21(28)24-15-7-6-8-16(13-15)25-22(30)26-20(27)14-29-17-9-2-1-3-10-17/h1-13H,14H2,(H,24,28)(H2,25,26,27,30)
InChIKeyZJHJVTUFJGPZOZ-UHFFFAOYSA-N
XLogP4.48
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 54.48
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 2-chloro-N-[3-[(2-phenoxyacetyl)carbamothioylamino]phenyl]benzamide?
The IUPAC name of 2-chloro-N-[3-[(2-phenoxyacetyl)carbamothioylamino]phenyl]benzamide (CID 1346520) is 2-chloro-N-[3-[(2-phenoxyacetyl)carbamothioylamino]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-[(2-phenoxyacetyl)carbamothioylamino]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-[(2-phenoxyacetyl)carbamothioylamino]phenyl]benzamide is O=C(COc1ccccc1)NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1.
What is the InChIKey of 2-chloro-N-[3-[(2-phenoxyacetyl)carbamothioylamino]phenyl]benzamide?
The InChIKey is ZJHJVTUFJGPZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O3S/c23-19-12-5-4-11-18(19)21(28)24-15-7-6-8-16(13-15)25-22(30)26-20(27)14-29-17-9-2-1-3-10-17/h1-13H,14H2,(H,24,28)(H2,25,26,27,30).
What are the key properties of 2-chloro-N-[3-[(2-phenoxyacetyl)carbamothioylamino]phenyl]benzamide?
2-chloro-N-[3-[(2-phenoxyacetyl)carbamothioylamino]phenyl]benzamide has a molecular weight of 439.92 g/mol, XLogP of 4.48, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[(2-phenoxyacetyl)carbamothioylamino]phenyl]benzamide is sourced from PubChem (CID 1346520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).