4-[2-[[2-(4-chlorophenyl)acetyl]carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide

C21H23ClN4O3S — CID 4937162

IUPAC4-[2-[[2-(4-chlorophenyl)acetyl]carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide
SMILESCc1ccc(NC(=O)CCC(=O)NNC(=S)NC(=O)Cc2ccc(Cl)cc2)cc1C
InChIInChI=1S/C21H23ClN4O3S/c1-13-3-8-17(11-14(13)2)23-18(27)9-10-19(28)25-26-21(30)24-20(29)12-15-4-6-16(22)7-5-15/h3-8,11H,9-10,12H2,1-2H3,(H,23,27)(H,25,28)(H2,24,26,29,30)
InChIKeyNOABKEBMYQOCNR-UHFFFAOYSA-N
MW446.96 g/mol
LogP2.94
Rot. Bonds6

About 4-[2-[[2-(4-chlorophenyl)acetyl]carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide

4-[2-[[2-(4-chlorophenyl)acetyl]carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide (PubChem CID 4937162) has the molecular formula C21H23ClN4O3S and a molecular weight of 446.96 g/mol. Its IUPAC name is 4-[2-[[2-(4-chlorophenyl)acetyl]carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-[2-[[2-(4-chlorophenyl)acetyl]carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide
PubChem CID4937162
Molecular FormulaC21H23ClN4O3S
Molecular Weight446.96 g/mol
Exact Mass446.12
IUPAC Name4-[2-[[2-(4-chlorophenyl)acetyl]carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide
SMILESCc1ccc(NC(=O)CCC(=O)NNC(=S)NC(=O)Cc2ccc(Cl)cc2)cc1C
InChIInChI=1S/C21H23ClN4O3S/c1-13-3-8-17(11-14(13)2)23-18(27)9-10-19(28)25-26-21(30)24-20(29)12-15-4-6-16(22)7-5-15/h3-8,11H,9-10,12H2,1-2H3,(H,23,27)(H,25,28)(H2,24,26,29,30)
InChIKeyNOABKEBMYQOCNR-UHFFFAOYSA-N
XLogP2.94
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 52.94
H-Bond Donors ≤ 54
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'}

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Related Compounds

2-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-N-(3,4-dimethylphenyl)benzamide
CID 4944628
N-[4-[[[2-(4-chlorophenyl)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide
CID 4937156
N-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]cyclohexanecarboxamide
CID 4507766
2-(4-chlorophenyl)-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 4936881
2-phenylethyl 4-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate
CID 4947565
2-bromo-N-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]benzamide
CID 5087848
4-[2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide
CID 5167547
N-(3,4-dimethylphenyl)-4-[2-[2-(2-methylphenyl)acetyl]hydrazinyl]-4-oxobutanamide
CID 26163627
N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 4938312
N,2-bis(3,4-dimethylphenyl)acetamide
CID 2600237
2-(4-chlorophenyl)-N-[(3-hydroxyphenyl)carbamothioyl]acetamide
CID 4939207
N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(4-chlorophenyl)acetamide
CID 4937205

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(4-chlorophenyl)acetyl]carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide?
The IUPAC name of 4-[2-[[2-(4-chlorophenyl)acetyl]carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide (CID 4937162) is 4-[2-[[2-(4-chlorophenyl)acetyl]carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide.
What is the SMILES notation for 4-[2-[[2-(4-chlorophenyl)acetyl]carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide?
The canonical SMILES for 4-[2-[[2-(4-chlorophenyl)acetyl]carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide is Cc1ccc(NC(=O)CCC(=O)NNC(=S)NC(=O)Cc2ccc(Cl)cc2)cc1C.
What is the InChIKey of 4-[2-[[2-(4-chlorophenyl)acetyl]carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide?
The InChIKey is NOABKEBMYQOCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3S/c1-13-3-8-17(11-14(13)2)23-18(27)9-10-19(28)25-26-21(30)24-20(29)12-15-4-6-16(22)7-5-15/h3-8,11H,9-10,12H2,1-2H3,(H,23,27)(H,25,28)(H2,24,26,29,30).
What are the key properties of 4-[2-[[2-(4-chlorophenyl)acetyl]carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide?
4-[2-[[2-(4-chlorophenyl)acetyl]carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide has a molecular weight of 446.96 g/mol, XLogP of 2.94, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(4-chlorophenyl)acetyl]carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide is sourced from PubChem (CID 4937162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).