ethyl (E)-4-oxo-4-(1-phenylpropylcarbamothioylamino)but-2-enoate

C16H20N2O3S — CID 43911865

IUPACethyl (E)-4-oxo-4-(1-phenylpropylcarbamothioylamino)but-2-enoate
SMILESCCOC(=O)/C=C/C(=O)NC(=S)NC(CC)c1ccccc1
InChIInChI=1S/C16H20N2O3S/c1-3-13(12-8-6-5-7-9-12)17-16(22)18-14(19)10-11-15(20)21-4-2/h5-11,13H,3-4H2,1-2H3,(H2,17,18,19,22)/b11-10+
InChIKeyRJUHZFWXGTXANN-ZHACJKMWSA-N
MW320.41 g/mol
LogP2.25
Rot. Bonds6

About ethyl (E)-4-oxo-4-(1-phenylpropylcarbamothioylamino)but-2-enoate

ethyl (E)-4-oxo-4-(1-phenylpropylcarbamothioylamino)but-2-enoate (PubChem CID 43911865) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is ethyl (E)-4-oxo-4-(1-phenylpropylcarbamothioylamino)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-oxo-4-(1-phenylpropylcarbamothioylamino)but-2-enoate
PubChem CID43911865
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Nameethyl (E)-4-oxo-4-(1-phenylpropylcarbamothioylamino)but-2-enoate
SMILESCCOC(=O)/C=C/C(=O)NC(=S)NC(CC)c1ccccc1
InChIInChI=1S/C16H20N2O3S/c1-3-13(12-8-6-5-7-9-12)17-16(22)18-14(19)10-11-15(20)21-4-2/h5-11,13H,3-4H2,1-2H3,(H2,17,18,19,22)/b11-10+
InChIKeyRJUHZFWXGTXANN-ZHACJKMWSA-N
XLogP2.25
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.25
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-(benzamidocarbamothioylamino)-4-oxobut-2-enoate
CID 3489168
1-O-ethyl 4-O-[(2R)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate
CID 126492381
2,2-dimethyl-N-(1-phenylpropylcarbamothioyl)propanamide
CID 43911866
ethyl 4-[(2-fluorophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 4928000
ethyl (E)-4-oxo-4-[(4-phenyldiazenylphenyl)carbamothioylamino]but-2-enoate
CID 6234621
ethyl (E)-4-oxo-4-[[4-(3-phenylpropanoylamino)phenyl]carbamothioylamino]but-2-enoate
CID 17233713
ethyl (E)-4-[[2-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 17354114
ethyl (E)-4-oxo-4-[[2-(2-phenoxyethoxy)phenyl]carbamothioylamino]but-2-enoate
CID 17131049
ethyl (E)-4-oxo-4-[[3-(2-phenoxyethoxy)phenyl]carbamothioylamino]but-2-enoate
CID 17123685
ethyl (E)-4-oxo-4-[[(2-phenylmethoxybenzoyl)amino]carbamothioylamino]but-2-enoate
CID 6234490
ethyl 4-[[2-(benzylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 4930693
ethyl 4-[[(3-hydroxynaphthalene-2-carbonyl)amino]carbamothioylamino]-4-oxobut-2-enoate
CID 3489709

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-oxo-4-(1-phenylpropylcarbamothioylamino)but-2-enoate?
The IUPAC name of ethyl (E)-4-oxo-4-(1-phenylpropylcarbamothioylamino)but-2-enoate (CID 43911865) is ethyl (E)-4-oxo-4-(1-phenylpropylcarbamothioylamino)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-oxo-4-(1-phenylpropylcarbamothioylamino)but-2-enoate?
The canonical SMILES for ethyl (E)-4-oxo-4-(1-phenylpropylcarbamothioylamino)but-2-enoate is CCOC(=O)/C=C/C(=O)NC(=S)NC(CC)c1ccccc1.
What is the InChIKey of ethyl (E)-4-oxo-4-(1-phenylpropylcarbamothioylamino)but-2-enoate?
The InChIKey is RJUHZFWXGTXANN-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-3-13(12-8-6-5-7-9-12)17-16(22)18-14(19)10-11-15(20)21-4-2/h5-11,13H,3-4H2,1-2H3,(H2,17,18,19,22)/b11-10+.
What are the key properties of ethyl (E)-4-oxo-4-(1-phenylpropylcarbamothioylamino)but-2-enoate?
ethyl (E)-4-oxo-4-(1-phenylpropylcarbamothioylamino)but-2-enoate has a molecular weight of 320.41 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-oxo-4-(1-phenylpropylcarbamothioylamino)but-2-enoate is sourced from PubChem (CID 43911865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).