methyl 5-(dimethylcarbamoyl)-4-methyl-2-(undecylcarbamothioylamino)thiophene-3-carboxylate

C22H37N3O3S2 — CID 19651349

IUPACmethyl 5-(dimethylcarbamoyl)-4-methyl-2-(undecylcarbamothioylamino)thiophene-3-carboxylate
SMILESCCCCCCCCCCCNC(=S)Nc1sc(C(=O)N(C)C)c(C)c1C(=O)OC
InChIInChI=1S/C22H37N3O3S2/c1-6-7-8-9-10-11-12-13-14-15-23-22(29)24-19-17(21(27)28-5)16(2)18(30-19)20(26)25(3)4/h6-15H2,1-5H3,(H2,23,24,29)
InChIKeyZQXPWGXOAXOFMT-UHFFFAOYSA-N
MW455.69 g/mol
LogP5.36
Rot. Bonds13

About methyl 5-(dimethylcarbamoyl)-4-methyl-2-(undecylcarbamothioylamino)thiophene-3-carboxylate

methyl 5-(dimethylcarbamoyl)-4-methyl-2-(undecylcarbamothioylamino)thiophene-3-carboxylate (PubChem CID 19651349) has the molecular formula C22H37N3O3S2 and a molecular weight of 455.69 g/mol. Its IUPAC name is methyl 5-(dimethylcarbamoyl)-4-methyl-2-(undecylcarbamothioylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(dimethylcarbamoyl)-4-methyl-2-(undecylcarbamothioylamino)thiophene-3-carboxylate
PubChem CID19651349
Molecular FormulaC22H37N3O3S2
Molecular Weight455.69 g/mol
Exact Mass455.23
IUPAC Namemethyl 5-(dimethylcarbamoyl)-4-methyl-2-(undecylcarbamothioylamino)thiophene-3-carboxylate
SMILESCCCCCCCCCCCNC(=S)Nc1sc(C(=O)N(C)C)c(C)c1C(=O)OC
InChIInChI=1S/C22H37N3O3S2/c1-6-7-8-9-10-11-12-13-14-15-23-22(29)24-19-17(21(27)28-5)16(2)18(30-19)20(26)25(3)4/h6-15H2,1-5H3,(H2,23,24,29)
InChIKeyZQXPWGXOAXOFMT-UHFFFAOYSA-N
XLogP5.36
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.69
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(dimethylcarbamoyl)-4-methyl-2-(pentylcarbamothioylamino)thiophene-3-carboxylate
CID 19650752
dimethyl 5-(decylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 19651259
ethyl 5-(dimethylcarbamoyl)-2-(heptanoylamino)-4-methylthiophene-3-carboxylate
CID 5191754
diethyl 5-[3-(dimethylamino)propylcarbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19652035
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamothioylamino]thiophene-3-carboxylate
CID 17378667
methyl 2-(undecylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19651336
methyl 2-(1-adamantylcarbamothioylamino)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19651567
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[(4-sulfamoylphenyl)methylcarbamothioylamino]thiophene-3-carboxylate
CID 19649506
methyl 2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 5140197
methyl 2-[(2,2-dichloroacetyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 4205086
methyl 2-[[(5-chlorothiophene-2-carbonyl)amino]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 2955981
methyl 5-(diethylcarbamoyl)-2-[(4-methoxyphenyl)methylcarbamothioylamino]-4-methylthiophene-3-carboxylate
CID 19649534

Frequently Asked Questions

What is the IUPAC name of methyl 5-(dimethylcarbamoyl)-4-methyl-2-(undecylcarbamothioylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 5-(dimethylcarbamoyl)-4-methyl-2-(undecylcarbamothioylamino)thiophene-3-carboxylate (CID 19651349) is methyl 5-(dimethylcarbamoyl)-4-methyl-2-(undecylcarbamothioylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-(dimethylcarbamoyl)-4-methyl-2-(undecylcarbamothioylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 5-(dimethylcarbamoyl)-4-methyl-2-(undecylcarbamothioylamino)thiophene-3-carboxylate is CCCCCCCCCCCNC(=S)Nc1sc(C(=O)N(C)C)c(C)c1C(=O)OC.
What is the InChIKey of methyl 5-(dimethylcarbamoyl)-4-methyl-2-(undecylcarbamothioylamino)thiophene-3-carboxylate?
The InChIKey is ZQXPWGXOAXOFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O3S2/c1-6-7-8-9-10-11-12-13-14-15-23-22(29)24-19-17(21(27)28-5)16(2)18(30-19)20(26)25(3)4/h6-15H2,1-5H3,(H2,23,24,29).
What are the key properties of methyl 5-(dimethylcarbamoyl)-4-methyl-2-(undecylcarbamothioylamino)thiophene-3-carboxylate?
methyl 5-(dimethylcarbamoyl)-4-methyl-2-(undecylcarbamothioylamino)thiophene-3-carboxylate has a molecular weight of 455.69 g/mol, XLogP of 5.36, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(dimethylcarbamoyl)-4-methyl-2-(undecylcarbamothioylamino)thiophene-3-carboxylate is sourced from PubChem (CID 19651349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).