ethyl 4-[[2-(benzylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate

C21H21N3O4S — CID 4930693

IUPACethyl 4-[[2-(benzylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)NC(=S)Nc1ccccc1C(=O)NCc1ccccc1
InChIInChI=1S/C21H21N3O4S/c1-2-28-19(26)13-12-18(25)24-21(29)23-17-11-7-6-10-16(17)20(27)22-14-15-8-4-3-5-9-15/h3-13H,2,14H2,1H3,(H,22,27)(H2,23,24,25,29)
InChIKeyRGZSNQNXLHBBHM-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.55
Rot. Bonds7

About ethyl 4-[[2-(benzylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate

ethyl 4-[[2-(benzylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate (PubChem CID 4930693) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is ethyl 4-[[2-(benzylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl 4-[[2-(benzylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
PubChem CID4930693
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Nameethyl 4-[[2-(benzylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)NC(=S)Nc1ccccc1C(=O)NCc1ccccc1
InChIInChI=1S/C21H21N3O4S/c1-2-28-19(26)13-12-18(25)24-21(29)23-17-11-7-6-10-16(17)20(27)22-14-15-8-4-3-5-9-15/h3-13H,2,14H2,1H3,(H,22,27)(H2,23,24,25,29)
InChIKeyRGZSNQNXLHBBHM-UHFFFAOYSA-N
XLogP2.55
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.55
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 (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
ethyl (E)-4-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 6234302
N-benzyl-2-[3-(4-methylphenyl)prop-2-enoylcarbamothioylamino]benzamide
CID 4930656
ethyl (E)-4-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 6234960
ethyl 4-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 4941733
N-benzyl-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioylamino]benzamide
CID 6233688
ethyl 4-[(2-fluorophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 4928000
2-(benzoylcarbamothioylamino)-N-benzylbenzamide
CID 4930615
N-benzyl-2-[(2-methoxybenzoyl)carbamothioylamino]benzamide
CID 4930662
N-benzyl-2-[(4-methylbenzoyl)carbamothioylamino]benzamide
CID 4930645
propyl 4-[[2-(benzylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 4933629

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(benzylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate?
The IUPAC name of ethyl 4-[[2-(benzylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate (CID 4930693) is ethyl 4-[[2-(benzylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl 4-[[2-(benzylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate?
The canonical SMILES for ethyl 4-[[2-(benzylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate is CCOC(=O)C=CC(=O)NC(=S)Nc1ccccc1C(=O)NCc1ccccc1.
What is the InChIKey of ethyl 4-[[2-(benzylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate?
The InChIKey is RGZSNQNXLHBBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-2-28-19(26)13-12-18(25)24-21(29)23-17-11-7-6-10-16(17)20(27)22-14-15-8-4-3-5-9-15/h3-13H,2,14H2,1H3,(H,22,27)(H2,23,24,25,29).
What are the key properties of ethyl 4-[[2-(benzylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate?
ethyl 4-[[2-(benzylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate has a molecular weight of 411.48 g/mol, XLogP of 2.55, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(benzylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 4930693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).