diethyl 5-[(4,6-dimethyl-2-pyridinyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate

C19H23N3O4S2 — CID 19686255

IUPACdiethyl 5-[(4,6-dimethyl-2-pyridinyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=S)Nc2cc(C)cc(C)n2)c(C(=O)OCC)c1C
InChIInChI=1S/C19H23N3O4S2/c1-6-25-17(23)14-12(5)15(18(24)26-7-2)28-16(14)22-19(27)21-13-9-10(3)8-11(4)20-13/h8-9H,6-7H2,1-5H3,(H2,20,21,22,27)
InChIKeyYFLXPPXLZPGILC-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.23
Rot. Bonds6

About diethyl 5-[(4,6-dimethyl-2-pyridinyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[(4,6-dimethyl-2-pyridinyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19686255) has the molecular formula C19H23N3O4S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is diethyl 5-[(4,6-dimethyl-2-pyridinyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[(4,6-dimethyl-2-pyridinyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID19686255
Molecular FormulaC19H23N3O4S2
Molecular Weight421.54 g/mol
Exact Mass421.11
IUPAC Namediethyl 5-[(4,6-dimethyl-2-pyridinyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=S)Nc2cc(C)cc(C)n2)c(C(=O)OCC)c1C
InChIInChI=1S/C19H23N3O4S2/c1-6-25-17(23)14-12(5)15(18(24)26-7-2)28-16(14)22-19(27)21-13-9-10(3)8-11(4)20-13/h8-9H,6-7H2,1-5H3,(H2,20,21,22,27)
InChIKeyYFLXPPXLZPGILC-UHFFFAOYSA-N
XLogP4.23
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 3-methyl-5-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate
CID 19677708
diethyl 5-[(2,4-dimethylbenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 2200319
diethyl 5-(benzylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 19649307
diethyl 3-methyl-5-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)thiophene-2,4-dicarboxylate
CID 19652292
diethyl 5-[(4-bromobenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 2293345
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
diethyl 5-[(3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 21212606
diethyl 5-(2-hydroxyethoxycarbothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 11537799
diethyl 5-[3-(dimethylamino)propylcarbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19652035
diethyl 3-methyl-5-(6-methylheptan-2-ylcarbamothioylamino)thiophene-2,4-dicarboxylate
CID 19652464
diethyl 5-[(2,2-diphenylacetyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 5026127

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[(4,6-dimethyl-2-pyridinyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[(4,6-dimethyl-2-pyridinyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate (CID 19686255) is diethyl 5-[(4,6-dimethyl-2-pyridinyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[(4,6-dimethyl-2-pyridinyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[(4,6-dimethyl-2-pyridinyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=S)Nc2cc(C)cc(C)n2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[(4,6-dimethyl-2-pyridinyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is YFLXPPXLZPGILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S2/c1-6-25-17(23)14-12(5)15(18(24)26-7-2)28-16(14)22-19(27)21-13-9-10(3)8-11(4)20-13/h8-9H,6-7H2,1-5H3,(H2,20,21,22,27).
What are the key properties of diethyl 5-[(4,6-dimethyl-2-pyridinyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[(4,6-dimethyl-2-pyridinyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 421.54 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[(4,6-dimethyl-2-pyridinyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19686255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).