2-bromo-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]benzamide

C15H10BrCl2N3O2S — CID 4636694

IUPAC2-bromo-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]benzamide
SMILESO=C(NNC(=S)NC(=O)c1ccccc1Br)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H10BrCl2N3O2S/c16-11-4-2-1-3-9(11)13(22)19-15(24)21-20-14(23)10-6-5-8(17)7-12(10)18/h1-7H,(H,20,23)(H2,19,21,22,24)
InChIKeyJKKLPMNXTADFKN-UHFFFAOYSA-N
MW447.14 g/mol
LogP3.71
Rot. Bonds2

About 2-bromo-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]benzamide

2-bromo-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]benzamide (PubChem CID 4636694) has the molecular formula C15H10BrCl2N3O2S and a molecular weight of 447.14 g/mol. Its IUPAC name is 2-bromo-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]benzamide
PubChem CID4636694
Molecular FormulaC15H10BrCl2N3O2S
Molecular Weight447.14 g/mol
Exact Mass444.91
IUPAC Name2-bromo-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]benzamide
SMILESO=C(NNC(=S)NC(=O)c1ccccc1Br)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H10BrCl2N3O2S/c16-11-4-2-1-3-9(11)13(22)19-15(24)21-20-14(23)10-6-5-8(17)7-12(10)18/h1-7H,(H,20,23)(H2,19,21,22,24)
InChIKeyJKKLPMNXTADFKN-UHFFFAOYSA-N
XLogP3.71
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.14
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-N-[[(2-hydroxybenzoyl)amino]carbamothioyl]benzamide
CID 3504913
N'-(2-bromobenzoyl)-2,5-dichlorobenzohydrazide
CID 7536155
1-(2-chlorophenyl)-3-[(2,4-dichlorobenzoyl)amino]thiourea
CID 13329340
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2,4-dichlorobenzamide
CID 4926378
2-(4-chlorophenyl)-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]acetamide
CID 4937082
methyl 4-[[(2,4-dichlorobenzoyl)amino]carbamothioylcarbamoyl]benzoate
CID 17178688
2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]benzoic acid
CID 1010177
N'-(2-bromobenzoyl)-2,4-dichloro-5-fluorobenzohydrazide
CID 46652348
2,4-dichloro-N-[(3-phenylpropanoylamino)carbamothioyl]benzamide
CID 3505238
2-chloro-N-[[(3,4,5-trihydroxybenzoyl)amino]carbamothioyl]benzamide
CID 175208725
2-bromo-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide
CID 2278796
3-bromo-4-butoxy-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]benzamide
CID 4956187

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of 2-bromo-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]benzamide (CID 4636694) is 2-bromo-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 2-bromo-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 2-bromo-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]benzamide is O=C(NNC(=S)NC(=O)c1ccccc1Br)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-bromo-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is JKKLPMNXTADFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrCl2N3O2S/c16-11-4-2-1-3-9(11)13(22)19-15(24)21-20-14(23)10-6-5-8(17)7-12(10)18/h1-7H,(H,20,23)(H2,19,21,22,24).
What are the key properties of 2-bromo-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]benzamide?
2-bromo-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]benzamide has a molecular weight of 447.14 g/mol, XLogP of 3.71, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 4636694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).