ethyl 4-[(2,5-dichlorophenyl)carbamothioylamino]-4-oxobut-2-enoate

C13H12Cl2N2O3S — CID 4928794

IUPACethyl 4-[(2,5-dichlorophenyl)carbamothioylamino]-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)NC(=S)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H12Cl2N2O3S/c1-2-20-12(19)6-5-11(18)17-13(21)16-10-7-8(14)3-4-9(10)15/h3-7H,2H2,1H3,(H2,16,17,18,21)
InChIKeyCNUGIGBTDWTJHZ-UHFFFAOYSA-N
MW347.22 g/mol
LogP2.93
Rot. Bonds4

About ethyl 4-[(2,5-dichlorophenyl)carbamothioylamino]-4-oxobut-2-enoate

ethyl 4-[(2,5-dichlorophenyl)carbamothioylamino]-4-oxobut-2-enoate (PubChem CID 4928794) has the molecular formula C13H12Cl2N2O3S and a molecular weight of 347.22 g/mol. Its IUPAC name is ethyl 4-[(2,5-dichlorophenyl)carbamothioylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl 4-[(2,5-dichlorophenyl)carbamothioylamino]-4-oxobut-2-enoate
PubChem CID4928794
Molecular FormulaC13H12Cl2N2O3S
Molecular Weight347.22 g/mol
Exact Mass345.99
IUPAC Nameethyl 4-[(2,5-dichlorophenyl)carbamothioylamino]-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)NC(=S)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H12Cl2N2O3S/c1-2-20-12(19)6-5-11(18)17-13(21)16-10-7-8(14)3-4-9(10)15/h3-7H,2H2,1H3,(H2,16,17,18,21)
InChIKeyCNUGIGBTDWTJHZ-UHFFFAOYSA-N
XLogP2.93
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-fluorophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 4928000
ethyl (E)-4-[[2-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 17354114
ethyl 4-[(2-hydroxy-5-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 3510343
ethyl (E)-4-[(2,4-dichlorophenyl)methylamino]-4-oxobut-2-enoate
CID 46762442
ethyl 4-[(2-methoxy-5-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 3510338
ethyl 4-[[4-(diethylamino)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 3502192
(E)-N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17195740
ethyl (E)-4-(4,5-dichloro-2-methylanilino)-4-oxobut-2-enoate
CID 21336854
ethyl (E)-4-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 6234960
ethyl (E)-4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 17187709
ethyl (E)-4-oxo-4-[[2-(2-phenoxyethoxy)phenyl]carbamothioylamino]but-2-enoate
CID 17131049
N-[(2,5-dichlorophenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 1335803

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2,5-dichlorophenyl)carbamothioylamino]-4-oxobut-2-enoate?
The IUPAC name of ethyl 4-[(2,5-dichlorophenyl)carbamothioylamino]-4-oxobut-2-enoate (CID 4928794) is ethyl 4-[(2,5-dichlorophenyl)carbamothioylamino]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl 4-[(2,5-dichlorophenyl)carbamothioylamino]-4-oxobut-2-enoate?
The canonical SMILES for ethyl 4-[(2,5-dichlorophenyl)carbamothioylamino]-4-oxobut-2-enoate is CCOC(=O)C=CC(=O)NC(=S)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of ethyl 4-[(2,5-dichlorophenyl)carbamothioylamino]-4-oxobut-2-enoate?
The InChIKey is CNUGIGBTDWTJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O3S/c1-2-20-12(19)6-5-11(18)17-13(21)16-10-7-8(14)3-4-9(10)15/h3-7H,2H2,1H3,(H2,16,17,18,21).
What are the key properties of ethyl 4-[(2,5-dichlorophenyl)carbamothioylamino]-4-oxobut-2-enoate?
ethyl 4-[(2,5-dichlorophenyl)carbamothioylamino]-4-oxobut-2-enoate has a molecular weight of 347.22 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,5-dichlorophenyl)carbamothioylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 4928794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).