ethyl (E)-4-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate

C22H23N3O4S — CID 6234960

IUPACethyl (E)-4-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)NC(=S)Nc1ccccc1C(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C22H23N3O4S/c1-4-29-20(27)12-11-19(26)25-22(30)24-18-8-6-5-7-17(18)21(28)23-16-10-9-14(2)15(3)13-16/h5-13H,4H2,1-3H3,(H,23,28)(H2,24,25,26,30)/b12-11+
InChIKeyNOJMBQBMZUOTHE-VAWYXSNFSA-N
MW425.51 g/mol
LogP3.49
Rot. Bonds6

About ethyl (E)-4-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate

ethyl (E)-4-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate (PubChem CID 6234960) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is ethyl (E)-4-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate
PubChem CID6234960
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Nameethyl (E)-4-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)NC(=S)Nc1ccccc1C(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C22H23N3O4S/c1-4-29-20(27)12-11-19(26)25-22(30)24-18-8-6-5-7-17(18)21(28)23-16-10-9-14(2)15(3)13-16/h5-13H,4H2,1-3H3,(H,23,28)(H2,24,25,26,30)/b12-11+
InChIKeyNOJMBQBMZUOTHE-VAWYXSNFSA-N
XLogP3.49
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 4941733
ethyl (E)-4-[[2-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 17354114
ethyl (E)-4-[[2-(2-hydroxyethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 17351299
N-(3,4-dimethylphenyl)-2-(3-thiophen-2-ylprop-2-enoylcarbamothioylamino)benzamide
CID 4944611
N-(3,4-dimethylphenyl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide
CID 6234957
ethyl 4-[[2-(benzylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 4930693
N-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-2-methylbenzamide
CID 4944581
N-(3,4-dimethylphenyl)-2-(tetradecanoylcarbamothioylamino)benzamide
CID 54792273
ethyl 4-[(2-fluorophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 4928000
2-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-N-(3,4-dimethylphenyl)benzamide
CID 4944628
methyl 3-[2-[(3,4-dimethylphenyl)carbamoyl]anilino]-3-oxopropanoate
CID 28637999
ethyl (E)-4-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 6234302

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate (CID 6234960) is ethyl (E)-4-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate is CCOC(=O)/C=C/C(=O)NC(=S)Nc1ccccc1C(=O)Nc1ccc(C)c(C)c1.
What is the InChIKey of ethyl (E)-4-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate?
The InChIKey is NOJMBQBMZUOTHE-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-4-29-20(27)12-11-19(26)25-22(30)24-18-8-6-5-7-17(18)21(28)23-16-10-9-14(2)15(3)13-16/h5-13H,4H2,1-3H3,(H,23,28)(H2,24,25,26,30)/b12-11+.
What are the key properties of ethyl (E)-4-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate?
ethyl (E)-4-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate has a molecular weight of 425.51 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 6234960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).