ethyl 4-[(4-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate

C13H13N3O5S — CID 3501991

IUPACethyl 4-[(4-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13N3O5S/c1-2-21-12(18)8-7-11(17)15-13(22)14-9-3-5-10(6-4-9)16(19)20/h3-8H,2H2,1H3,(H2,14,15,17,22)
InChIKeyMCFLVQBOJINOGQ-UHFFFAOYSA-N
MW323.33 g/mol
LogP1.53
Rot. Bonds5

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

ethyl 4-[(4-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate (PubChem CID 3501991) has the molecular formula C13H13N3O5S and a molecular weight of 323.33 g/mol. Its IUPAC name is ethyl 4-[(4-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl 4-[(4-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate
PubChem CID3501991
Molecular FormulaC13H13N3O5S
Molecular Weight323.33 g/mol
Exact Mass323.06
IUPAC Nameethyl 4-[(4-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13N3O5S/c1-2-21-12(18)8-7-11(17)15-13(22)14-9-3-5-10(6-4-9)16(19)20/h3-8H,2H2,1H3,(H2,14,15,17,22)
InChIKeyMCFLVQBOJINOGQ-UHFFFAOYSA-N
XLogP1.53
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(2-hydroxy-5-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 3510343
ethyl 4-[[(4-nitrobenzoyl)amino]carbamothioylamino]-4-oxobut-2-enoate
CID 3489166
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
ethyl (E)-4-[(4-nitrobenzoyl)amino]-4-oxobut-2-enoate
CID 10924285
ethyl 4-[(4-butoxyphenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 4939903
ethyl 3-(4-nitroanilino)prop-2-enoate
CID 4083946
ethyl (E)-4-oxo-4-[(4-phenyldiazenylphenyl)carbamothioylamino]but-2-enoate
CID 6234621
ethyl 4-oxo-4-[[4-(propylsulfamoyl)phenyl]carbamothioylamino]but-2-enoate
CID 4932992
ethyl (E)-4-[[4-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 17196511
(E)-N-[(4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 5348629
ethyl (E)-4-[[4-(3-methylbutoxy)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 6235226

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate?
The IUPAC name of ethyl 4-[(4-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate (CID 3501991) is ethyl 4-[(4-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl 4-[(4-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate?
The canonical SMILES for ethyl 4-[(4-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate is CCOC(=O)C=CC(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 4-[(4-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate?
The InChIKey is MCFLVQBOJINOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5S/c1-2-21-12(18)8-7-11(17)15-13(22)14-9-3-5-10(6-4-9)16(19)20/h3-8H,2H2,1H3,(H2,14,15,17,22).
What are the key properties of ethyl 4-[(4-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate?
ethyl 4-[(4-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate has a molecular weight of 323.33 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 3501991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).