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

C13H14N2O3S — CID 18823220

IUPACmethyl 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]acetate
SMILESCOC(=O)CNC(=S)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C13H14N2O3S/c1-18-12(17)9-14-13(19)15-11(16)8-7-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H2,14,15,16,19)/b8-7+
InChIKeyFTQJHZLCKSLTMP-BQYQJAHWSA-N
MW278.33 g/mol
LogP0.86
Rot. Bonds4

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

methyl 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]acetate (PubChem CID 18823220) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is methyl 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]acetate
PubChem CID18823220
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Namemethyl 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]acetate
SMILESCOC(=O)CNC(=S)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C13H14N2O3S/c1-18-12(17)9-14-13(19)15-11(16)8-7-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H2,14,15,16,19)/b8-7+
InChIKeyFTQJHZLCKSLTMP-BQYQJAHWSA-N
XLogP0.86
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 50.86
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

methyl 2-(3-phenylprop-2-enoylamino)acetate
CID 582979
methyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]acetate
CID 18823221
2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]acetic acid
CID 139082096
O-methyl N-(3-phenylprop-2-enoyl)carbamothioate
CID 2826352
N-[(4-hydroxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 932766
methyl 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]propanoate
CID 19166822
(E)-N-(heptylcarbamothioyl)-3-phenylprop-2-enamide
CID 6119188
4-[[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]methyl]benzoic acid
CID 28688701
N-[(2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 786683
methyl 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoate
CID 826517
(E)-N-[(4-acetylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 786688
[(E)-3-phenylprop-2-enoyl]carbamic acid
CID 140993183

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]acetate?
The IUPAC name of methyl 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]acetate (CID 18823220) is methyl 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]acetate.
What is the SMILES notation for methyl 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]acetate?
The canonical SMILES for methyl 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]acetate is COC(=O)CNC(=S)NC(=O)/C=C/c1ccccc1.
What is the InChIKey of methyl 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]acetate?
The InChIKey is FTQJHZLCKSLTMP-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-18-12(17)9-14-13(19)15-11(16)8-7-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H2,14,15,16,19)/b8-7+.
What are the key properties of methyl 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]acetate?
methyl 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]acetate has a molecular weight of 278.33 g/mol, XLogP of 0.86, 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]acetate is sourced from PubChem (CID 18823220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).