4-[2-[[2-(2,4-dibromophenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(2,4-dichlorophenyl)-4-oxobutanamide

C19H16Br2Cl2N4O4S — CID 4505747

IUPAC4-[2-[[2-(2,4-dibromophenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(2,4-dichlorophenyl)-4-oxobutanamide
SMILESO=C(CCC(=O)Nc1ccc(Cl)cc1Cl)NNC(=S)NC(=O)COc1ccc(Br)cc1Br
InChIInChI=1S/C19H16Br2Cl2N4O4S/c20-10-1-4-15(12(21)7-10)31-9-18(30)25-19(32)27-26-17(29)6-5-16(28)24-14-3-2-11(22)8-13(14)23/h1-4,7-8H,5-6,9H2,(H,24,28)(H,26,29)(H2,25,27,30,32)
InChIKeyZRASAAIMSMVTBD-UHFFFAOYSA-N
MW627.14 g/mol
LogP4.34
Rot. Bonds7

About 4-[2-[[2-(2,4-dibromophenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(2,4-dichlorophenyl)-4-oxobutanamide

4-[2-[[2-(2,4-dibromophenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(2,4-dichlorophenyl)-4-oxobutanamide (PubChem CID 4505747) has the molecular formula C19H16Br2Cl2N4O4S and a molecular weight of 627.14 g/mol. Its IUPAC name is 4-[2-[[2-(2,4-dibromophenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(2,4-dichlorophenyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-[2-[[2-(2,4-dibromophenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(2,4-dichlorophenyl)-4-oxobutanamide
PubChem CID4505747
Molecular FormulaC19H16Br2Cl2N4O4S
Molecular Weight627.14 g/mol
Exact Mass623.86
IUPAC Name4-[2-[[2-(2,4-dibromophenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(2,4-dichlorophenyl)-4-oxobutanamide
SMILESO=C(CCC(=O)Nc1ccc(Cl)cc1Cl)NNC(=S)NC(=O)COc1ccc(Br)cc1Br
InChIInChI=1S/C19H16Br2Cl2N4O4S/c20-10-1-4-15(12(21)7-10)31-9-18(30)25-19(32)27-26-17(29)6-5-16(28)24-14-3-2-11(22)8-13(14)23/h1-4,7-8H,5-6,9H2,(H,24,28)(H,26,29)(H2,25,27,30,32)
InChIKeyZRASAAIMSMVTBD-UHFFFAOYSA-N
XLogP4.34
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.14
LogP ≤ 54.34
H-Bond Donors ≤ 54
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'}

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Related Compounds

2-(4-bromo-2-methylphenoxy)-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3491324
4-[2-[[2-(4-bromo-2-chlorophenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide
CID 3289549
N-(2,4-dichlorophenyl)-4-[2-[[2-(4-nitrophenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxobutanamide
CID 4509200
2-(4-bromo-2-methylphenoxy)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]acetamide
CID 3494955
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2,4-dichlorobenzamide
CID 4926378
2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3289773
N-(4-chloro-2-methylphenyl)-2-(2,4-dibromophenoxy)acetamide
CID 1189036
N-(4-amino-2-chlorophenyl)-2-(2-bromo-4-chlorophenoxy)acetamide
CID 28510783
2-(2,4-dibromophenoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4505578
2-chloro-N-[[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamothioyl]benzamide
CID 3540219
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-methylpropanamide
CID 4926464
2-(2-bromo-4-chlorophenoxy)-N-(4-bromo-2-fluorophenyl)acetamide
CID 30795617

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(2,4-dibromophenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(2,4-dichlorophenyl)-4-oxobutanamide?
The IUPAC name of 4-[2-[[2-(2,4-dibromophenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(2,4-dichlorophenyl)-4-oxobutanamide (CID 4505747) is 4-[2-[[2-(2,4-dibromophenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(2,4-dichlorophenyl)-4-oxobutanamide.
What is the SMILES notation for 4-[2-[[2-(2,4-dibromophenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(2,4-dichlorophenyl)-4-oxobutanamide?
The canonical SMILES for 4-[2-[[2-(2,4-dibromophenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(2,4-dichlorophenyl)-4-oxobutanamide is O=C(CCC(=O)Nc1ccc(Cl)cc1Cl)NNC(=S)NC(=O)COc1ccc(Br)cc1Br.
What is the InChIKey of 4-[2-[[2-(2,4-dibromophenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(2,4-dichlorophenyl)-4-oxobutanamide?
The InChIKey is ZRASAAIMSMVTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Br2Cl2N4O4S/c20-10-1-4-15(12(21)7-10)31-9-18(30)25-19(32)27-26-17(29)6-5-16(28)24-14-3-2-11(22)8-13(14)23/h1-4,7-8H,5-6,9H2,(H,24,28)(H,26,29)(H2,25,27,30,32).
What are the key properties of 4-[2-[[2-(2,4-dibromophenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(2,4-dichlorophenyl)-4-oxobutanamide?
4-[2-[[2-(2,4-dibromophenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(2,4-dichlorophenyl)-4-oxobutanamide has a molecular weight of 627.14 g/mol, XLogP of 4.34, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(2,4-dibromophenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(2,4-dichlorophenyl)-4-oxobutanamide is sourced from PubChem (CID 4505747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).