methyl 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]propanoate

C14H16N2O3S — CID 19166822

IUPACmethyl 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]propanoate
SMILESCOC(=O)C(C)NC(=S)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C14H16N2O3S/c1-10(13(18)19-2)15-14(20)16-12(17)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3,(H2,15,16,17,20)/b9-8+
InChIKeyJSEZZVCUOXHPBP-CMDGGOBGSA-N
MW292.36 g/mol
LogP1.25
Rot. Bonds4

About methyl 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]propanoate

methyl 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]propanoate (PubChem CID 19166822) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is methyl 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]propanoate
PubChem CID19166822
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Namemethyl 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]propanoate
SMILESCOC(=O)C(C)NC(=S)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C14H16N2O3S/c1-10(13(18)19-2)15-14(20)16-12(17)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3,(H2,15,16,17,20)/b9-8+
InChIKeyJSEZZVCUOXHPBP-CMDGGOBGSA-N
XLogP1.25
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.25
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

4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide
CID 26158359
2-(3-phenylprop-2-enoylcarbamothioylamino)butanoic acid
CID 90871218
O-methyl N-(3-phenylprop-2-enoyl)carbamothioate
CID 2826352
(E)-3-(4-methoxyphenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide
CID 6276155
methyl 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]acetate
CID 18823220
methyl (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoate
CID 6449731
(Z)-3-(3,4-dimethoxyphenyl)-N-(propan-2-ylcarbamothioyl)prop-2-enamide
CID 93095178
(E)-3-(3,4-dimethoxyphenyl)-N-[[(1S)-1-phenylethyl]carbamothioyl]prop-2-enamide
CID 7317957
(E)-3-(4-fluorophenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide
CID 6308141
methyl (2S)-2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]propanoate
CID 115343095
methyl (2R)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoate
CID 113257899
N-[(2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 786683

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]propanoate?
The IUPAC name of methyl 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]propanoate (CID 19166822) is methyl 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]propanoate.
What is the SMILES notation for methyl 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]propanoate?
The canonical SMILES for methyl 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]propanoate is COC(=O)C(C)NC(=S)NC(=O)/C=C/c1ccccc1.
What is the InChIKey of methyl 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]propanoate?
The InChIKey is JSEZZVCUOXHPBP-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-10(13(18)19-2)15-14(20)16-12(17)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3,(H2,15,16,17,20)/b9-8+.
What are the key properties of methyl 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]propanoate?
methyl 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]propanoate has a molecular weight of 292.36 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]propanoate is sourced from PubChem (CID 19166822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).