dimethyl 3-methyl-5-(prop-2-enylcarbamothioylamino)thiophene-2,4-dicarboxylate

C13H16N2O4S2 — CID 17284331

IUPACdimethyl 3-methyl-5-(prop-2-enylcarbamothioylamino)thiophene-2,4-dicarboxylate
SMILESC=CCNC(=S)Nc1sc(C(=O)OC)c(C)c1C(=O)OC
InChIInChI=1S/C13H16N2O4S2/c1-5-6-14-13(20)15-10-8(11(16)18-3)7(2)9(21-10)12(17)19-4/h5H,1,6H2,2-4H3,(H2,14,15,20)
InChIKeyFRXACPBHIOBGRT-UHFFFAOYSA-N
MW328.42 g/mol
LogP2.10
Rot. Bonds5

About dimethyl 3-methyl-5-(prop-2-enylcarbamothioylamino)thiophene-2,4-dicarboxylate

dimethyl 3-methyl-5-(prop-2-enylcarbamothioylamino)thiophene-2,4-dicarboxylate (PubChem CID 17284331) has the molecular formula C13H16N2O4S2 and a molecular weight of 328.42 g/mol. Its IUPAC name is dimethyl 3-methyl-5-(prop-2-enylcarbamothioylamino)thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-methyl-5-(prop-2-enylcarbamothioylamino)thiophene-2,4-dicarboxylate
PubChem CID17284331
Molecular FormulaC13H16N2O4S2
Molecular Weight328.42 g/mol
Exact Mass328.06
IUPAC Namedimethyl 3-methyl-5-(prop-2-enylcarbamothioylamino)thiophene-2,4-dicarboxylate
SMILESC=CCNC(=S)Nc1sc(C(=O)OC)c(C)c1C(=O)OC
InChIInChI=1S/C13H16N2O4S2/c1-5-6-14-13(20)15-10-8(11(16)18-3)7(2)9(21-10)12(17)19-4/h5H,1,6H2,2-4H3,(H2,14,15,20)
InChIKeyFRXACPBHIOBGRT-UHFFFAOYSA-N
XLogP2.10
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

dimethyl 5-(decylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 19651259
methyl 5-(dimethylcarbamoyl)-4-methyl-2-(pentylcarbamothioylamino)thiophene-3-carboxylate
CID 19650752
dimethyl 5-[(1-ethylpiperidin-4-yl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 17381831
methyl 5-(dimethylcarbamoyl)-4-methyl-2-(undecylcarbamothioylamino)thiophene-3-carboxylate
CID 19651349
dimethyl 3-methyl-5-[(3,4,5-trimethoxyphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate
CID 19678046
dimethyl 3-methyl-5-[(2-methylsulfanylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate
CID 2211734
dimethyl 5-[(4-methoxy-2-methylphenyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19678195
diethyl 5-(carbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 2771018
methyl 5-(diethylcarbamoyl)-2-[(4-methoxyphenyl)methylcarbamothioylamino]-4-methylthiophene-3-carboxylate
CID 19649534
diethyl 5-[3-(dimethylamino)propylcarbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19652035
dimethyl 3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-2,4-dicarboxylate
CID 3332536
dimethyl 5-[1-(1-adamantyl)ethylcarbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19651652

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methyl-5-(prop-2-enylcarbamothioylamino)thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 3-methyl-5-(prop-2-enylcarbamothioylamino)thiophene-2,4-dicarboxylate (CID 17284331) is dimethyl 3-methyl-5-(prop-2-enylcarbamothioylamino)thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 3-methyl-5-(prop-2-enylcarbamothioylamino)thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 3-methyl-5-(prop-2-enylcarbamothioylamino)thiophene-2,4-dicarboxylate is C=CCNC(=S)Nc1sc(C(=O)OC)c(C)c1C(=O)OC.
What is the InChIKey of dimethyl 3-methyl-5-(prop-2-enylcarbamothioylamino)thiophene-2,4-dicarboxylate?
The InChIKey is FRXACPBHIOBGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S2/c1-5-6-14-13(20)15-10-8(11(16)18-3)7(2)9(21-10)12(17)19-4/h5H,1,6H2,2-4H3,(H2,14,15,20).
What are the key properties of dimethyl 3-methyl-5-(prop-2-enylcarbamothioylamino)thiophene-2,4-dicarboxylate?
dimethyl 3-methyl-5-(prop-2-enylcarbamothioylamino)thiophene-2,4-dicarboxylate has a molecular weight of 328.42 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methyl-5-(prop-2-enylcarbamothioylamino)thiophene-2,4-dicarboxylate is sourced from PubChem (CID 17284331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).