3-chloro-N-[4-[[2-(2-chlorophenoxy)acetyl]carbamothioylamino]phenyl]benzamide

C22H17Cl2N3O3S — CID 5153630

IUPAC3-chloro-N-[4-[[2-(2-chlorophenoxy)acetyl]carbamothioylamino]phenyl]benzamide
SMILESO=C(COc1ccccc1Cl)NC(=S)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C22H17Cl2N3O3S/c23-15-5-3-4-14(12-15)21(29)25-16-8-10-17(11-9-16)26-22(31)27-20(28)13-30-19-7-2-1-6-18(19)24/h1-12H,13H2,(H,25,29)(H2,26,27,28,31)
InChIKeyQQKNLCKVXQFCCL-UHFFFAOYSA-N
MW474.37 g/mol
LogP5.14
Rot. Bonds6

About 3-chloro-N-[4-[[2-(2-chlorophenoxy)acetyl]carbamothioylamino]phenyl]benzamide

3-chloro-N-[4-[[2-(2-chlorophenoxy)acetyl]carbamothioylamino]phenyl]benzamide (PubChem CID 5153630) has the molecular formula C22H17Cl2N3O3S and a molecular weight of 474.37 g/mol. Its IUPAC name is 3-chloro-N-[4-[[2-(2-chlorophenoxy)acetyl]carbamothioylamino]phenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[4-[[2-(2-chlorophenoxy)acetyl]carbamothioylamino]phenyl]benzamide
PubChem CID5153630
Molecular FormulaC22H17Cl2N3O3S
Molecular Weight474.37 g/mol
Exact Mass473.04
IUPAC Name3-chloro-N-[4-[[2-(2-chlorophenoxy)acetyl]carbamothioylamino]phenyl]benzamide
SMILESO=C(COc1ccccc1Cl)NC(=S)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C22H17Cl2N3O3S/c23-15-5-3-4-14(12-15)21(29)25-16-8-10-17(11-9-16)26-22(31)27-20(28)13-30-19-7-2-1-6-18(19)24/h1-12H,13H2,(H,25,29)(H2,26,27,28,31)
InChIKeyQQKNLCKVXQFCCL-UHFFFAOYSA-N
XLogP5.14
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.37
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[4-[[2-(2-chlorophenoxy)acetyl]amino]phenyl]benzamide
CID 1221731
methyl 4-[[2-(2-chlorophenoxy)acetyl]carbamothioylamino]benzoate
CID 5254098
2-(2-chlorophenoxy)-N-(naphthalen-2-ylcarbamothioyl)acetamide
CID 1016441
2-(2,4-dichlorophenoxy)-N-(phenylcarbamothioyl)acetamide
CID 4630939
2-(2-chlorophenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]acetamide
CID 5259058
2-(2-chlorophenoxy)-N-(3-chlorophenyl)acetamide
CID 707250
3-chloro-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 4635057
2-(2-chlorophenoxy)-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide
CID 1324558
N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4629276
3-chloro-N-[4-[(4-fluorobenzoyl)carbamothioylamino]phenyl]benzamide
CID 4629756
3-chloro-N-[4-[(4-ethoxybenzoyl)carbamothioylamino]phenyl]benzamide
CID 4629279
2-(2-chlorophenoxy)-N-(naphthalen-1-ylcarbamothioyl)acetamide
CID 4990404

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[[2-(2-chlorophenoxy)acetyl]carbamothioylamino]phenyl]benzamide?
The IUPAC name of 3-chloro-N-[4-[[2-(2-chlorophenoxy)acetyl]carbamothioylamino]phenyl]benzamide (CID 5153630) is 3-chloro-N-[4-[[2-(2-chlorophenoxy)acetyl]carbamothioylamino]phenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[4-[[2-(2-chlorophenoxy)acetyl]carbamothioylamino]phenyl]benzamide?
The canonical SMILES for 3-chloro-N-[4-[[2-(2-chlorophenoxy)acetyl]carbamothioylamino]phenyl]benzamide is O=C(COc1ccccc1Cl)NC(=S)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of 3-chloro-N-[4-[[2-(2-chlorophenoxy)acetyl]carbamothioylamino]phenyl]benzamide?
The InChIKey is QQKNLCKVXQFCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O3S/c23-15-5-3-4-14(12-15)21(29)25-16-8-10-17(11-9-16)26-22(31)27-20(28)13-30-19-7-2-1-6-18(19)24/h1-12H,13H2,(H,25,29)(H2,26,27,28,31).
What are the key properties of 3-chloro-N-[4-[[2-(2-chlorophenoxy)acetyl]carbamothioylamino]phenyl]benzamide?
3-chloro-N-[4-[[2-(2-chlorophenoxy)acetyl]carbamothioylamino]phenyl]benzamide has a molecular weight of 474.37 g/mol, XLogP of 5.14, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[[2-(2-chlorophenoxy)acetyl]carbamothioylamino]phenyl]benzamide is sourced from PubChem (CID 5153630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).