2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide

C18H16Br2ClN3O4S — CID 3289773

IUPAC2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
SMILESCc1ccc(OCC(=O)NNC(=S)NC(=O)COc2ccc(Br)cc2Cl)c(Br)c1
InChIInChI=1S/C18H16Br2ClN3O4S/c1-10-2-4-14(12(20)6-10)27-9-17(26)23-24-18(29)22-16(25)8-28-15-5-3-11(19)7-13(15)21/h2-7H,8-9H2,1H3,(H,23,26)(H2,22,24,25,29)
InChIKeyPXBOLPWOWXYEAI-UHFFFAOYSA-N
MW565.67 g/mol
LogP3.65
Rot. Bonds6

About 2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide

2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide (PubChem CID 3289773) has the molecular formula C18H16Br2ClN3O4S and a molecular weight of 565.67 g/mol. Its IUPAC name is 2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
PubChem CID3289773
Molecular FormulaC18H16Br2ClN3O4S
Molecular Weight565.67 g/mol
Exact Mass562.89
IUPAC Name2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
SMILESCc1ccc(OCC(=O)NNC(=S)NC(=O)COc2ccc(Br)cc2Cl)c(Br)c1
InChIInChI=1S/C18H16Br2ClN3O4S/c1-10-2-4-14(12(20)6-10)27-9-17(26)23-24-18(29)22-16(25)8-28-15-5-3-11(19)7-13(15)21/h2-7H,8-9H2,1H3,(H,23,26)(H2,22,24,25,29)
InChIKeyPXBOLPWOWXYEAI-UHFFFAOYSA-N
XLogP3.65
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.67
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide 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-(2-bromo-4-methylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4504422
2-(2,4-dibromophenoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4505578
4-[2-[[2-(4-bromo-2-chlorophenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide
CID 3289549
2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3293723
2-(4-bromo-2-methylphenoxy)-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3491324
N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-3-methylbenzamide
CID 3363686
2-(4-bromo-2-chlorophenoxy)-N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3293934
N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide
CID 5179070
2-(2-bromo-4-methylphenoxy)-N'-[2-(2-bromo-4-methylphenoxy)acetyl]acetohydrazide
CID 5089524
2-(4-bromo-2-chlorophenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide
CID 3293725
2-(2-bromo-4-methylphenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide
CID 4504413
N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-phenylpropanamide
CID 5089781

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide?
The IUPAC name of 2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide (CID 3289773) is 2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide?
The canonical SMILES for 2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide is Cc1ccc(OCC(=O)NNC(=S)NC(=O)COc2ccc(Br)cc2Cl)c(Br)c1.
What is the InChIKey of 2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide?
The InChIKey is PXBOLPWOWXYEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Br2ClN3O4S/c1-10-2-4-14(12(20)6-10)27-9-17(26)23-24-18(29)22-16(25)8-28-15-5-3-11(19)7-13(15)21/h2-7H,8-9H2,1H3,(H,23,26)(H2,22,24,25,29).
What are the key properties of 2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide?
2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide has a molecular weight of 565.67 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide is sourced from PubChem (CID 3289773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).