4-[2-[[2-(4-bromo-2-chlorophenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide

C21H22BrClN4O4S — CID 3289549

IUPAC4-[2-[[2-(4-bromo-2-chlorophenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide
SMILESCc1ccc(C)c(NC(=O)CCC(=O)NNC(=S)NC(=O)COc2ccc(Br)cc2Cl)c1
InChIInChI=1S/C21H22BrClN4O4S/c1-12-3-4-13(2)16(9-12)24-18(28)7-8-19(29)26-27-21(32)25-20(30)11-31-17-6-5-14(22)10-15(17)23/h3-6,9-10H,7-8,11H2,1-2H3,(H,24,28)(H,26,29)(H2,25,27,30,32)
InChIKeyIWWHQUDEQOTXQZ-UHFFFAOYSA-N
MW541.86 g/mol
LogP3.54
Rot. Bonds7

About 4-[2-[[2-(4-bromo-2-chlorophenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide

4-[2-[[2-(4-bromo-2-chlorophenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide (PubChem CID 3289549) has the molecular formula C21H22BrClN4O4S and a molecular weight of 541.86 g/mol. Its IUPAC name is 4-[2-[[2-(4-bromo-2-chlorophenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-[2-[[2-(4-bromo-2-chlorophenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide
PubChem CID3289549
Molecular FormulaC21H22BrClN4O4S
Molecular Weight541.86 g/mol
Exact Mass540.02
IUPAC Name4-[2-[[2-(4-bromo-2-chlorophenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide
SMILESCc1ccc(C)c(NC(=O)CCC(=O)NNC(=S)NC(=O)COc2ccc(Br)cc2Cl)c1
InChIInChI=1S/C21H22BrClN4O4S/c1-12-3-4-13(2)16(9-12)24-18(28)7-8-19(29)26-27-21(32)25-20(30)11-31-17-6-5-14(22)10-15(17)23/h3-6,9-10H,7-8,11H2,1-2H3,(H,24,28)(H,26,29)(H2,25,27,30,32)
InChIKeyIWWHQUDEQOTXQZ-UHFFFAOYSA-N
XLogP3.54
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.86
LogP ≤ 53.54
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-chlorophenoxy)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3289773
N-(2-chlorophenyl)-4-[2-[[2-(2,5-dimethylphenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxobutanamide
CID 3477654
2-(4-bromo-2-methylphenoxy)-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3491324
4-[2-[[2-(2,4-dibromophenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(2,4-dichlorophenyl)-4-oxobutanamide
CID 4505747
2-(4-bromo-2-methylphenoxy)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]acetamide
CID 3494955
2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3293723
N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-3-methylbenzamide
CID 3363686
2-(2-bromo-4-methylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4504422
2-(4-bromo-2-chlorophenoxy)-N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3293934
3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-4-methylbenzoic acid
CID 45429183
2-(2,4-dibromophenoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4505578
2-(4-bromo-2-chlorophenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide
CID 3293725

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(4-bromo-2-chlorophenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide?
The IUPAC name of 4-[2-[[2-(4-bromo-2-chlorophenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide (CID 3289549) is 4-[2-[[2-(4-bromo-2-chlorophenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide.
What is the SMILES notation for 4-[2-[[2-(4-bromo-2-chlorophenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide?
The canonical SMILES for 4-[2-[[2-(4-bromo-2-chlorophenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide is Cc1ccc(C)c(NC(=O)CCC(=O)NNC(=S)NC(=O)COc2ccc(Br)cc2Cl)c1.
What is the InChIKey of 4-[2-[[2-(4-bromo-2-chlorophenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide?
The InChIKey is IWWHQUDEQOTXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrClN4O4S/c1-12-3-4-13(2)16(9-12)24-18(28)7-8-19(29)26-27-21(32)25-20(30)11-31-17-6-5-14(22)10-15(17)23/h3-6,9-10H,7-8,11H2,1-2H3,(H,24,28)(H,26,29)(H2,25,27,30,32).
What are the key properties of 4-[2-[[2-(4-bromo-2-chlorophenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide?
4-[2-[[2-(4-bromo-2-chlorophenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide has a molecular weight of 541.86 g/mol, XLogP of 3.54, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(4-bromo-2-chlorophenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide is sourced from PubChem (CID 3289549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).