N-(2-chlorophenyl)-4-[2-[[2-(2,5-dimethylphenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxobutanamide

C21H23ClN4O4S — CID 3477654

IUPACN-(2-chlorophenyl)-4-[2-[[2-(2,5-dimethylphenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxobutanamide
SMILESCc1ccc(C)c(OCC(=O)NC(=S)NNC(=O)CCC(=O)Nc2ccccc2Cl)c1
InChIInChI=1S/C21H23ClN4O4S/c1-13-7-8-14(2)17(11-13)30-12-20(29)24-21(31)26-25-19(28)10-9-18(27)23-16-6-4-3-5-15(16)22/h3-8,11H,9-10,12H2,1-2H3,(H,23,27)(H,25,28)(H2,24,26,29,31)
InChIKeyTXEKMFRTOPGZJG-UHFFFAOYSA-N
MW462.96 g/mol
LogP2.78
Rot. Bonds7

About N-(2-chlorophenyl)-4-[2-[[2-(2,5-dimethylphenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxobutanamide

N-(2-chlorophenyl)-4-[2-[[2-(2,5-dimethylphenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxobutanamide (PubChem CID 3477654) has the molecular formula C21H23ClN4O4S and a molecular weight of 462.96 g/mol. Its IUPAC name is N-(2-chlorophenyl)-4-[2-[[2-(2,5-dimethylphenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxobutanamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-4-[2-[[2-(2,5-dimethylphenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxobutanamide
PubChem CID3477654
Molecular FormulaC21H23ClN4O4S
Molecular Weight462.96 g/mol
Exact Mass462.11
IUPAC NameN-(2-chlorophenyl)-4-[2-[[2-(2,5-dimethylphenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxobutanamide
SMILESCc1ccc(C)c(OCC(=O)NC(=S)NNC(=O)CCC(=O)Nc2ccccc2Cl)c1
InChIInChI=1S/C21H23ClN4O4S/c1-13-7-8-14(2)17(11-13)30-12-20(29)24-21(31)26-25-19(28)10-9-18(27)23-16-6-4-3-5-15(16)22/h3-8,11H,9-10,12H2,1-2H3,(H,23,27)(H,25,28)(H2,24,26,29,31)
InChIKeyTXEKMFRTOPGZJG-UHFFFAOYSA-N
XLogP2.78
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.96
LogP ≤ 52.78
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-(4-bromo-2-chlorophenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide
CID 3289549
2-(2,5-dimethylphenoxy)-N-[(3-phenylpropanoylamino)carbamothioyl]acetamide
CID 3462211
2-(2,5-dimethylphenoxy)-N-[[(2-phenoxyacetyl)amino]carbamothioyl]acetamide
CID 3462212
2-(2,5-dimethylphenoxy)-N-(naphthalen-1-ylcarbamothioyl)acetamide
CID 5207867
N-[(carbamothioylamino)carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide
CID 3462202
ethyl 4-[[[4-(2-chloroanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate
CID 4502836
2-(2-chloro-5-methylphenoxy)-N-(2-chlorophenyl)acetamide
CID 2611371
4-[2-[2-(2-chlorophenoxy)acetyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide
CID 3394735
2-(2,5-dimethylphenoxy)-N-[2-[[2-(2,5-dimethylphenoxy)acetyl]amino]phenyl]acetamide
CID 1012654
4-[2-[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide
CID 5176598
2-(2-bromo-4-methylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4504422
N-(2-chlorophenyl)-4-oxo-4-[2-[(2-phenylacetyl)carbamothioyl]hydrazinyl]butanamide
CID 4505087

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-4-[2-[[2-(2,5-dimethylphenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxobutanamide?
The IUPAC name of N-(2-chlorophenyl)-4-[2-[[2-(2,5-dimethylphenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxobutanamide (CID 3477654) is N-(2-chlorophenyl)-4-[2-[[2-(2,5-dimethylphenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxobutanamide.
What is the SMILES notation for N-(2-chlorophenyl)-4-[2-[[2-(2,5-dimethylphenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxobutanamide?
The canonical SMILES for N-(2-chlorophenyl)-4-[2-[[2-(2,5-dimethylphenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxobutanamide is Cc1ccc(C)c(OCC(=O)NC(=S)NNC(=O)CCC(=O)Nc2ccccc2Cl)c1.
What is the InChIKey of N-(2-chlorophenyl)-4-[2-[[2-(2,5-dimethylphenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxobutanamide?
The InChIKey is TXEKMFRTOPGZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O4S/c1-13-7-8-14(2)17(11-13)30-12-20(29)24-21(31)26-25-19(28)10-9-18(27)23-16-6-4-3-5-15(16)22/h3-8,11H,9-10,12H2,1-2H3,(H,23,27)(H,25,28)(H2,24,26,29,31).
What are the key properties of N-(2-chlorophenyl)-4-[2-[[2-(2,5-dimethylphenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxobutanamide?
N-(2-chlorophenyl)-4-[2-[[2-(2,5-dimethylphenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxobutanamide has a molecular weight of 462.96 g/mol, XLogP of 2.78, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-4-[2-[[2-(2,5-dimethylphenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxobutanamide is sourced from PubChem (CID 3477654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).