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

C25H32N4O4S — CID 5167547

IUPAC4-[2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide
SMILESCc1ccc(NC(=O)CCC(=O)NNC(=S)NC(=O)COc2ccc(C(C)(C)C)cc2)cc1C
InChIInChI=1S/C25H32N4O4S/c1-16-6-9-19(14-17(16)2)26-21(30)12-13-22(31)28-29-24(34)27-23(32)15-33-20-10-7-18(8-11-20)25(3,4)5/h6-11,14H,12-13,15H2,1-5H3,(H,26,30)(H,28,31)(H2,27,29,32,34)
InChIKeyWTDLBQPKKKCLTA-UHFFFAOYSA-N
MW484.62 g/mol
LogP3.42
Rot. Bonds7

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

4-[2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide (PubChem CID 5167547) has the molecular formula C25H32N4O4S and a molecular weight of 484.62 g/mol. Its IUPAC name is 4-[2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-[2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide
PubChem CID5167547
Molecular FormulaC25H32N4O4S
Molecular Weight484.62 g/mol
Exact Mass484.21
IUPAC Name4-[2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide
SMILESCc1ccc(NC(=O)CCC(=O)NNC(=S)NC(=O)COc2ccc(C(C)(C)C)cc2)cc1C
InChIInChI=1S/C25H32N4O4S/c1-16-6-9-19(14-17(16)2)26-21(30)12-13-22(31)28-29-24(34)27-23(32)15-33-20-10-7-18(8-11-20)25(3,4)5/h6-11,14H,12-13,15H2,1-5H3,(H,26,30)(H,28,31)(H2,27,29,32,34)
InChIKeyWTDLBQPKKKCLTA-UHFFFAOYSA-N
XLogP3.42
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 53.42
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

4-[2-[2-(2,4-ditert-butylphenoxy)acetyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide
CID 17356767
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-2-(4-tert-butylphenoxy)acetamide
CID 5090220
N-[3-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-4-chlorophenyl]butanamide
CID 4512219
4-[2-[[2-(4-chlorophenyl)acetyl]carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide
CID 4937162
2-(4-tert-butylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide
CID 5161899
1-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(4-chlorophenyl)thiourea
CID 8626127
4-[2-[[2-(4-bromophenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxo-N-phenylbutanamide
CID 4508282
2-(4-tert-butylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide
CID 5170367
1-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(4-ethylphenyl)thiourea
CID 8616653
N-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]cyclohexanecarboxamide
CID 4507766
N-[5-[[2-(4-tert-butylphenoxy)acetyl]amino]-2-methylphenyl]propanamide
CID 46761066
N-[(3,4-dimethylphenyl)carbamothioyl]-2-(3-methoxyphenoxy)acetamide
CID 3877671

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide?
The IUPAC name of 4-[2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide (CID 5167547) is 4-[2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide.
What is the SMILES notation for 4-[2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide?
The canonical SMILES for 4-[2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide is Cc1ccc(NC(=O)CCC(=O)NNC(=S)NC(=O)COc2ccc(C(C)(C)C)cc2)cc1C.
What is the InChIKey of 4-[2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide?
The InChIKey is WTDLBQPKKKCLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4S/c1-16-6-9-19(14-17(16)2)26-21(30)12-13-22(31)28-29-24(34)27-23(32)15-33-20-10-7-18(8-11-20)25(3,4)5/h6-11,14H,12-13,15H2,1-5H3,(H,26,30)(H,28,31)(H2,27,29,32,34).
What are the key properties of 4-[2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide?
4-[2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide has a molecular weight of 484.62 g/mol, XLogP of 3.42, 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-tert-butylphenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide is sourced from PubChem (CID 5167547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).