dimethyl 5-(decylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate

C20H32N2O4S2 — CID 19651259

IUPACdimethyl 5-(decylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
SMILESCCCCCCCCCCNC(=S)Nc1sc(C(=O)OC)c(C)c1C(=O)OC
InChIInChI=1S/C20H32N2O4S2/c1-5-6-7-8-9-10-11-12-13-21-20(27)22-17-15(18(23)25-3)14(2)16(28-17)19(24)26-4/h5-13H2,1-4H3,(H2,21,22,27)
InChIKeyRWNQEKAYFHJLTC-UHFFFAOYSA-N
MW428.62 g/mol
LogP5.06
Rot. Bonds12

About dimethyl 5-(decylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate

dimethyl 5-(decylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19651259) has the molecular formula C20H32N2O4S2 and a molecular weight of 428.62 g/mol. Its IUPAC name is dimethyl 5-(decylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(decylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
PubChem CID19651259
Molecular FormulaC20H32N2O4S2
Molecular Weight428.62 g/mol
Exact Mass428.18
IUPAC Namedimethyl 5-(decylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
SMILESCCCCCCCCCCNC(=S)Nc1sc(C(=O)OC)c(C)c1C(=O)OC
InChIInChI=1S/C20H32N2O4S2/c1-5-6-7-8-9-10-11-12-13-21-20(27)22-17-15(18(23)25-3)14(2)16(28-17)19(24)26-4/h5-13H2,1-4H3,(H2,21,22,27)
InChIKeyRWNQEKAYFHJLTC-UHFFFAOYSA-N
XLogP5.06
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.62
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(undecylcarbamothioylamino)thiophene-3-carboxylate
CID 19651349
methyl 5-(dimethylcarbamoyl)-4-methyl-2-(pentylcarbamothioylamino)thiophene-3-carboxylate
CID 19650752
dimethyl 3-methyl-5-(prop-2-enylcarbamothioylamino)thiophene-2,4-dicarboxylate
CID 17284331
methyl 2-(undecylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19651336
diethyl 5-[3-(dimethylamino)propylcarbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19652035
methyl 6-methyl-2-(octylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19651066
methyl 2-(heptan-2-ylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxylate
CID 19650981
ethyl 2-(octylcarbamothioylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19651069
ethyl 2-(octylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19651075
ethyl 2-(heptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19650907
dimethyl 5-[(1-ethylpiperidin-4-yl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 17381831
diethyl 5-(carbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 2771018

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(decylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-(decylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate (CID 19651259) is dimethyl 5-(decylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-(decylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-(decylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate is CCCCCCCCCCNC(=S)Nc1sc(C(=O)OC)c(C)c1C(=O)OC.
What is the InChIKey of dimethyl 5-(decylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is RWNQEKAYFHJLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O4S2/c1-5-6-7-8-9-10-11-12-13-21-20(27)22-17-15(18(23)25-3)14(2)16(28-17)19(24)26-4/h5-13H2,1-4H3,(H2,21,22,27).
What are the key properties of dimethyl 5-(decylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate?
dimethyl 5-(decylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 428.62 g/mol, XLogP of 5.06, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(decylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19651259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).