diethyl 3-methyl-5-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)thiophene-2,4-dicarboxylate

C20H32N2O4S2 — CID 19652292

IUPACdiethyl 3-methyl-5-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=S)NC(C)(C)CC(C)(C)C)c(C(=O)OCC)c1C
InChIInChI=1S/C20H32N2O4S2/c1-9-25-16(23)13-12(3)14(17(24)26-10-2)28-15(13)21-18(27)22-20(7,8)11-19(4,5)6/h9-11H2,1-8H3,(H2,21,22,27)
InChIKeyRMRMEQXPTKWQLR-UHFFFAOYSA-N
MW428.62 g/mol
LogP4.91
Rot. Bonds7

About diethyl 3-methyl-5-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)thiophene-2,4-dicarboxylate

diethyl 3-methyl-5-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)thiophene-2,4-dicarboxylate (PubChem CID 19652292) has the molecular formula C20H32N2O4S2 and a molecular weight of 428.62 g/mol. Its IUPAC name is diethyl 3-methyl-5-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)thiophene-2,4-dicarboxylate
PubChem CID19652292
Molecular FormulaC20H32N2O4S2
Molecular Weight428.62 g/mol
Exact Mass428.18
IUPAC Namediethyl 3-methyl-5-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=S)NC(C)(C)CC(C)(C)C)c(C(=O)OCC)c1C
InChIInChI=1S/C20H32N2O4S2/c1-9-25-16(23)13-12(3)14(17(24)26-10-2)28-15(13)21-18(27)22-20(7,8)11-19(4,5)6/h9-11H2,1-8H3,(H2,21,22,27)
InChIKeyRMRMEQXPTKWQLR-UHFFFAOYSA-N
XLogP4.91
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.62
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 5-(carbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 2771018
diethyl 5-[3-(dimethylamino)propylcarbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19652035
diethyl 5-(benzylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 19649307
diethyl 5-(2-hydroxyethoxycarbothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 11537799
diethyl 3-methyl-5-(6-methylheptan-2-ylcarbamothioylamino)thiophene-2,4-dicarboxylate
CID 19652464
diethyl 5-[(4-bromobenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 2293345
diethyl 5-[(4,6-dimethyl-2-pyridinyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19686255
diethyl 3-methyl-5-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]thiophene-2,4-dicarboxylate
CID 27522355
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
diethyl 5-[(2,2-diphenylacetyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 5026127
diethyl 3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-2,4-dicarboxylate
CID 2171781
diethyl 3-methyl-5-[(4-methylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate
CID 19653825

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 3-methyl-5-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)thiophene-2,4-dicarboxylate (CID 19652292) is diethyl 3-methyl-5-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-5-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=S)NC(C)(C)CC(C)(C)C)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 3-methyl-5-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)thiophene-2,4-dicarboxylate?
The InChIKey is RMRMEQXPTKWQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O4S2/c1-9-25-16(23)13-12(3)14(17(24)26-10-2)28-15(13)21-18(27)22-20(7,8)11-19(4,5)6/h9-11H2,1-8H3,(H2,21,22,27).
What are the key properties of diethyl 3-methyl-5-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)thiophene-2,4-dicarboxylate?
diethyl 3-methyl-5-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)thiophene-2,4-dicarboxylate has a molecular weight of 428.62 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-5-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)thiophene-2,4-dicarboxylate is sourced from PubChem (CID 19652292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).