ethyl (E)-4-oxo-4-[(4-phenyldiazenylphenyl)carbamothioylamino]but-2-enoate

C19H18N4O3S — CID 6234621

IUPACethyl (E)-4-oxo-4-[(4-phenyldiazenylphenyl)carbamothioylamino]but-2-enoate
SMILESCCOC(=O)/C=C/C(=O)NC(=S)Nc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C19H18N4O3S/c1-2-26-18(25)13-12-17(24)21-19(27)20-14-8-10-16(11-9-14)23-22-15-6-4-3-5-7-15/h3-13H,2H2,1H3,(H2,20,21,24,27)/b13-12+,23-22+
InChIKeyCBOCHXRFCIBVGX-JLOFEOLUSA-N
MW382.45 g/mol
LogP4.03
Rot. Bonds6

About ethyl (E)-4-oxo-4-[(4-phenyldiazenylphenyl)carbamothioylamino]but-2-enoate

ethyl (E)-4-oxo-4-[(4-phenyldiazenylphenyl)carbamothioylamino]but-2-enoate (PubChem CID 6234621) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is ethyl (E)-4-oxo-4-[(4-phenyldiazenylphenyl)carbamothioylamino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-oxo-4-[(4-phenyldiazenylphenyl)carbamothioylamino]but-2-enoate
PubChem CID6234621
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Nameethyl (E)-4-oxo-4-[(4-phenyldiazenylphenyl)carbamothioylamino]but-2-enoate
SMILESCCOC(=O)/C=C/C(=O)NC(=S)Nc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C19H18N4O3S/c1-2-26-18(25)13-12-17(24)21-19(27)20-14-8-10-16(11-9-14)23-22-15-6-4-3-5-7-15/h3-13H,2H2,1H3,(H2,20,21,24,27)/b13-12+,23-22+
InChIKeyCBOCHXRFCIBVGX-JLOFEOLUSA-N
XLogP4.03
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-4-oxo-4-[[4-(3-phenylpropanoylamino)phenyl]carbamothioylamino]but-2-enoate
CID 17233713
ethyl 4-[[4-(diethylamino)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 3502192
ethyl 4-[(4-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 3501991
ethyl 4-[(4-butoxyphenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 4939903
ethyl (E)-4-oxo-4-[[3-(2-phenoxyethoxy)phenyl]carbamothioylamino]but-2-enoate
CID 17123685
ethyl (E)-4-[[4-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 17196511
ethyl 4-[(2-fluorophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 4928000
ethyl (E)-4-[[4-(3-methylbutoxy)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 6235226
ethyl 4-oxo-4-[[4-(propylsulfamoyl)phenyl]carbamothioylamino]but-2-enoate
CID 4932992
ethyl (E)-4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 17187709
ethyl 4-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 4941733
ethyl 4-(benzamidocarbamothioylamino)-4-oxobut-2-enoate
CID 3489168

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-oxo-4-[(4-phenyldiazenylphenyl)carbamothioylamino]but-2-enoate?
The IUPAC name of ethyl (E)-4-oxo-4-[(4-phenyldiazenylphenyl)carbamothioylamino]but-2-enoate (CID 6234621) is ethyl (E)-4-oxo-4-[(4-phenyldiazenylphenyl)carbamothioylamino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-oxo-4-[(4-phenyldiazenylphenyl)carbamothioylamino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-oxo-4-[(4-phenyldiazenylphenyl)carbamothioylamino]but-2-enoate is CCOC(=O)/C=C/C(=O)NC(=S)Nc1ccc(/N=N/c2ccccc2)cc1.
What is the InChIKey of ethyl (E)-4-oxo-4-[(4-phenyldiazenylphenyl)carbamothioylamino]but-2-enoate?
The InChIKey is CBOCHXRFCIBVGX-JLOFEOLUSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-2-26-18(25)13-12-17(24)21-19(27)20-14-8-10-16(11-9-14)23-22-15-6-4-3-5-7-15/h3-13H,2H2,1H3,(H2,20,21,24,27)/b13-12+,23-22+.
What are the key properties of ethyl (E)-4-oxo-4-[(4-phenyldiazenylphenyl)carbamothioylamino]but-2-enoate?
ethyl (E)-4-oxo-4-[(4-phenyldiazenylphenyl)carbamothioylamino]but-2-enoate has a molecular weight of 382.45 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-oxo-4-[(4-phenyldiazenylphenyl)carbamothioylamino]but-2-enoate is sourced from PubChem (CID 6234621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).