ethyl 4-[[(4-nitrobenzoyl)amino]carbamothioylamino]-4-oxobut-2-enoate

C14H14N4O6S — CID 3489166

IUPACethyl 4-[[(4-nitrobenzoyl)amino]carbamothioylamino]-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)NC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H14N4O6S/c1-2-24-12(20)8-7-11(19)15-14(25)17-16-13(21)9-3-5-10(6-4-9)18(22)23/h3-8H,2H2,1H3,(H,16,21)(H2,15,17,19,25)
InChIKeyFINUNAYSDXUOEX-UHFFFAOYSA-N
MW366.36 g/mol
LogP0.35
Rot. Bonds5

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

ethyl 4-[[(4-nitrobenzoyl)amino]carbamothioylamino]-4-oxobut-2-enoate (PubChem CID 3489166) has the molecular formula C14H14N4O6S and a molecular weight of 366.36 g/mol. Its IUPAC name is ethyl 4-[[(4-nitrobenzoyl)amino]carbamothioylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl 4-[[(4-nitrobenzoyl)amino]carbamothioylamino]-4-oxobut-2-enoate
PubChem CID3489166
Molecular FormulaC14H14N4O6S
Molecular Weight366.36 g/mol
Exact Mass366.06
IUPAC Nameethyl 4-[[(4-nitrobenzoyl)amino]carbamothioylamino]-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)NC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H14N4O6S/c1-2-24-12(20)8-7-11(19)15-14(25)17-16-13(21)9-3-5-10(6-4-9)18(22)23/h3-8H,2H2,1H3,(H,16,21)(H2,15,17,19,25)
InChIKeyFINUNAYSDXUOEX-UHFFFAOYSA-N
XLogP0.35
TPSA139.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

Analyze ethyl 4-[[(4-nitrobenzoyl)amino]carbamothioylamino]-4-oxobut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (E)-4-[(4-nitrobenzoyl)amino]-4-oxobut-2-enoate
CID 10924285
ethyl 4-(benzamidocarbamothioylamino)-4-oxobut-2-enoate
CID 3489168
ethyl 4-[(4-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 3501991
ethyl 4-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioylamino]-4-oxobut-2-enoate
CID 4930348
ethyl 4-[(2-hydroxy-5-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 3510343
ethyl 4-[(2-methoxy-5-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 3510338
N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-4-nitrobenzamide
CID 5089043
N-[4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]pentanamide
CID 17187409
(E)-3-(4-nitrophenyl)-N-[(pyridine-4-carbonylamino)carbamothioyl]prop-2-enamide
CID 17187349
4-tert-butyl-N-[4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]benzamide
CID 17187393
1-(4-ethylphenyl)-3-[(4-nitrobenzoyl)amino]thiourea
CID 7988155
N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-4-nitrobenzamide
CID 5089049

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(4-nitrobenzoyl)amino]carbamothioylamino]-4-oxobut-2-enoate?
The IUPAC name of ethyl 4-[[(4-nitrobenzoyl)amino]carbamothioylamino]-4-oxobut-2-enoate (CID 3489166) is ethyl 4-[[(4-nitrobenzoyl)amino]carbamothioylamino]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl 4-[[(4-nitrobenzoyl)amino]carbamothioylamino]-4-oxobut-2-enoate?
The canonical SMILES for ethyl 4-[[(4-nitrobenzoyl)amino]carbamothioylamino]-4-oxobut-2-enoate is CCOC(=O)C=CC(=O)NC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 4-[[(4-nitrobenzoyl)amino]carbamothioylamino]-4-oxobut-2-enoate?
The InChIKey is FINUNAYSDXUOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O6S/c1-2-24-12(20)8-7-11(19)15-14(25)17-16-13(21)9-3-5-10(6-4-9)18(22)23/h3-8H,2H2,1H3,(H,16,21)(H2,15,17,19,25).
What are the key properties of ethyl 4-[[(4-nitrobenzoyl)amino]carbamothioylamino]-4-oxobut-2-enoate?
ethyl 4-[[(4-nitrobenzoyl)amino]carbamothioylamino]-4-oxobut-2-enoate has a molecular weight of 366.36 g/mol, XLogP of 0.35, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(4-nitrobenzoyl)amino]carbamothioylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 3489166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).