3,5-dichloro-2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid

C21H14Cl2N2O3S — CID 3280413

IUPAC3,5-dichloro-2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(NC(=S)Nc1c(Cl)cc(Cl)cc1C(=O)O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H14Cl2N2O3S/c22-15-10-16(20(27)28)18(17(23)11-15)24-21(29)25-19(26)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-11H,(H,27,28)(H2,24,25,26,29)
InChIKeyBFOZQTYSXDYLSR-UHFFFAOYSA-N
MW445.33 g/mol
LogP5.49
Rot. Bonds4

About 3,5-dichloro-2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid

3,5-dichloro-2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid (PubChem CID 3280413) has the molecular formula C21H14Cl2N2O3S and a molecular weight of 445.33 g/mol. Its IUPAC name is 3,5-dichloro-2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid
PubChem CID3280413
Molecular FormulaC21H14Cl2N2O3S
Molecular Weight445.33 g/mol
Exact Mass444.01
IUPAC Name3,5-dichloro-2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(NC(=S)Nc1c(Cl)cc(Cl)cc1C(=O)O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H14Cl2N2O3S/c22-15-10-16(20(27)28)18(17(23)11-15)24-21(29)25-19(26)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-11H,(H,27,28)(H2,24,25,26,29)
InChIKeyBFOZQTYSXDYLSR-UHFFFAOYSA-N
XLogP5.49
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.33
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(benzoylcarbamothioylamino)-5-chloro-3-iodobenzoic acid
CID 71360091
3,5-dichloro-2-[(3-iodobenzoyl)carbamothioylamino]benzoic acid
CID 3284584
4-(benzoylcarbamothioylamino)-3,5-dichlorobenzoic acid
CID 50850018
2-[(4-butoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid
CID 3280424
3,5-dichloro-4-[(4-chlorobenzoyl)carbamothioylamino]benzoic acid
CID 50849927
3,5-dichloro-2-[(3,5-dinitrobenzoyl)carbamothioylamino]benzoic acid
CID 3290462
3,5-dichloro-4-[(2-chlorobenzoyl)carbamothioylamino]benzoic acid
CID 50850073
3,5-dichloro-2-[(3-ethoxybenzoyl)carbamothioylamino]benzoic acid
CID 3280416
2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid
CID 4505501
2-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid
CID 3282679
N-[(3,4-dichlorophenyl)carbamothioyl]-4-phenylbenzamide
CID 2209802
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-phenylbenzamide
CID 2209632

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 3,5-dichloro-2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid (CID 3280413) is 3,5-dichloro-2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 3,5-dichloro-2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 3,5-dichloro-2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid is O=C(NC(=S)Nc1c(Cl)cc(Cl)cc1C(=O)O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3,5-dichloro-2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is BFOZQTYSXDYLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N2O3S/c22-15-10-16(20(27)28)18(17(23)11-15)24-21(29)25-19(26)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-11H,(H,27,28)(H2,24,25,26,29).
What are the key properties of 3,5-dichloro-2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid?
3,5-dichloro-2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 445.33 g/mol, XLogP of 5.49, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 3280413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).