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

C17H22N2O4S — CID 4939903

IUPACethyl 4-[(4-butoxyphenyl)carbamothioylamino]-4-oxobut-2-enoate
SMILESCCCCOc1ccc(NC(=S)NC(=O)C=CC(=O)OCC)cc1
InChIInChI=1S/C17H22N2O4S/c1-3-5-12-23-14-8-6-13(7-9-14)18-17(24)19-15(20)10-11-16(21)22-4-2/h6-11H,3-5,12H2,1-2H3,(H2,18,19,20,24)
InChIKeyYZGCPMOWJBRCMT-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.80
Rot. Bonds8

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

ethyl 4-[(4-butoxyphenyl)carbamothioylamino]-4-oxobut-2-enoate (PubChem CID 4939903) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is ethyl 4-[(4-butoxyphenyl)carbamothioylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl 4-[(4-butoxyphenyl)carbamothioylamino]-4-oxobut-2-enoate
PubChem CID4939903
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Nameethyl 4-[(4-butoxyphenyl)carbamothioylamino]-4-oxobut-2-enoate
SMILESCCCCOc1ccc(NC(=S)NC(=O)C=CC(=O)OCC)cc1
InChIInChI=1S/C17H22N2O4S/c1-3-5-12-23-14-8-6-13(7-9-14)18-17(24)19-15(20)10-11-16(21)22-4-2/h6-11H,3-5,12H2,1-2H3,(H2,18,19,20,24)
InChIKeyYZGCPMOWJBRCMT-UHFFFAOYSA-N
XLogP2.80
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[[4-(3-methylbutoxy)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 6235226
ethyl (E)-4-oxo-4-[[3-(2-phenoxyethoxy)phenyl]carbamothioylamino]but-2-enoate
CID 17123685
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-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 4941733
ethyl (E)-4-[[4-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 17196511
ethyl (E)-4-oxo-4-[(4-phenyldiazenylphenyl)carbamothioylamino]but-2-enoate
CID 6234621
N-[(4-hexoxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 4939482
ethyl 4-oxo-4-[[4-(propylsulfamoyl)phenyl]carbamothioylamino]but-2-enoate
CID 4932992
ethyl (E)-4-oxo-4-[[2-(2-phenoxyethoxy)phenyl]carbamothioylamino]but-2-enoate
CID 17131049
(E)-N-[(4-butoxyphenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 6234645
ethyl (E)-4-[[3-(3-methylbutoxy)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 17097399

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-butoxyphenyl)carbamothioylamino]-4-oxobut-2-enoate?
The IUPAC name of ethyl 4-[(4-butoxyphenyl)carbamothioylamino]-4-oxobut-2-enoate (CID 4939903) is ethyl 4-[(4-butoxyphenyl)carbamothioylamino]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl 4-[(4-butoxyphenyl)carbamothioylamino]-4-oxobut-2-enoate?
The canonical SMILES for ethyl 4-[(4-butoxyphenyl)carbamothioylamino]-4-oxobut-2-enoate is CCCCOc1ccc(NC(=S)NC(=O)C=CC(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[(4-butoxyphenyl)carbamothioylamino]-4-oxobut-2-enoate?
The InChIKey is YZGCPMOWJBRCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-3-5-12-23-14-8-6-13(7-9-14)18-17(24)19-15(20)10-11-16(21)22-4-2/h6-11H,3-5,12H2,1-2H3,(H2,18,19,20,24).
What are the key properties of ethyl 4-[(4-butoxyphenyl)carbamothioylamino]-4-oxobut-2-enoate?
ethyl 4-[(4-butoxyphenyl)carbamothioylamino]-4-oxobut-2-enoate has a molecular weight of 350.44 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-butoxyphenyl)carbamothioylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 4939903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).