N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2,4-dichlorobenzamide

C16H11BrCl3N3O3S — CID 4926378

IUPACN-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2,4-dichlorobenzamide
SMILESO=C(COc1ccc(Cl)cc1Br)NNC(=S)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H11BrCl3N3O3S/c17-11-5-8(18)2-4-13(11)26-7-14(24)22-23-16(27)21-15(25)10-3-1-9(19)6-12(10)20/h1-6H,7H2,(H,22,24)(H2,21,23,25,27)
InChIKeyOKMGHXGJGWUVPV-UHFFFAOYSA-N
MW511.61 g/mol
LogP4.12
Rot. Bonds4

About N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2,4-dichlorobenzamide

N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2,4-dichlorobenzamide (PubChem CID 4926378) has the molecular formula C16H11BrCl3N3O3S and a molecular weight of 511.61 g/mol. Its IUPAC name is N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2,4-dichlorobenzamide
PubChem CID4926378
Molecular FormulaC16H11BrCl3N3O3S
Molecular Weight511.61 g/mol
Exact Mass508.88
IUPAC NameN-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2,4-dichlorobenzamide
SMILESO=C(COc1ccc(Cl)cc1Br)NNC(=S)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H11BrCl3N3O3S/c17-11-5-8(18)2-4-13(11)26-7-14(24)22-23-16(27)21-15(25)10-3-1-9(19)6-12(10)20/h1-6H,7H2,(H,22,24)(H2,21,23,25,27)
InChIKeyOKMGHXGJGWUVPV-UHFFFAOYSA-N
XLogP4.12
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.61
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2,4-dichlorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-dichloro-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3508978
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
CID 4949414
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17046013
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-methylpropanamide
CID 4926464
5-bromo-N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]furan-2-carboxamide
CID 4926419
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 3499300
2,4-dichloro-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3509342
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide
CID 4778882
5-bromo-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
CID 17352377
3-bromo-4-butoxy-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]benzamide
CID 4956187
(E)-N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 6232718
5-bromo-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357668

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2,4-dichlorobenzamide?
The IUPAC name of N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2,4-dichlorobenzamide (CID 4926378) is N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2,4-dichlorobenzamide.
What is the SMILES notation for N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2,4-dichlorobenzamide?
The canonical SMILES for N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2,4-dichlorobenzamide is O=C(COc1ccc(Cl)cc1Br)NNC(=S)NC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2,4-dichlorobenzamide?
The InChIKey is OKMGHXGJGWUVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrCl3N3O3S/c17-11-5-8(18)2-4-13(11)26-7-14(24)22-23-16(27)21-15(25)10-3-1-9(19)6-12(10)20/h1-6H,7H2,(H,22,24)(H2,21,23,25,27).
What are the key properties of N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2,4-dichlorobenzamide?
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2,4-dichlorobenzamide has a molecular weight of 511.61 g/mol, XLogP of 4.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2,4-dichlorobenzamide is sourced from PubChem (CID 4926378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).