methyl 2-[(2,6-dimethylmorpholine-4-carbothioyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate

C16H24N2O3S2 — CID 2955119

IUPACmethyl 2-[(2,6-dimethylmorpholine-4-carbothioyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=S)N2CC(C)OC(C)C2)c1C(=O)OC
InChIInChI=1S/C16H24N2O3S2/c1-6-12-11(4)23-14(13(12)15(19)20-5)17-16(22)18-7-9(2)21-10(3)8-18/h9-10H,6-8H2,1-5H3,(H,17,22)
InChIKeySMSPYSXTITXBLV-UHFFFAOYSA-N
MW356.51 g/mol
LogP3.21
Rot. Bonds3

About methyl 2-[(2,6-dimethylmorpholine-4-carbothioyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate

methyl 2-[(2,6-dimethylmorpholine-4-carbothioyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate (PubChem CID 2955119) has the molecular formula C16H24N2O3S2 and a molecular weight of 356.51 g/mol. Its IUPAC name is methyl 2-[(2,6-dimethylmorpholine-4-carbothioyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2,6-dimethylmorpholine-4-carbothioyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
PubChem CID2955119
Molecular FormulaC16H24N2O3S2
Molecular Weight356.51 g/mol
Exact Mass356.12
IUPAC Namemethyl 2-[(2,6-dimethylmorpholine-4-carbothioyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=S)N2CC(C)OC(C)C2)c1C(=O)OC
InChIInChI=1S/C16H24N2O3S2/c1-6-12-11(4)23-14(13(12)15(19)20-5)17-16(22)18-7-9(2)21-10(3)8-18/h9-10H,6-8H2,1-5H3,(H,17,22)
InChIKeySMSPYSXTITXBLV-UHFFFAOYSA-N
XLogP3.21
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,6-dimethylmorpholine-4-carbothioyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(2,6-dimethylmorpholine-4-carbothioyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate (CID 2955119) is methyl 2-[(2,6-dimethylmorpholine-4-carbothioyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(2,6-dimethylmorpholine-4-carbothioyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(2,6-dimethylmorpholine-4-carbothioyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate is CCc1c(C)sc(NC(=S)N2CC(C)OC(C)C2)c1C(=O)OC.
What is the InChIKey of methyl 2-[(2,6-dimethylmorpholine-4-carbothioyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The InChIKey is SMSPYSXTITXBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S2/c1-6-12-11(4)23-14(13(12)15(19)20-5)17-16(22)18-7-9(2)21-10(3)8-18/h9-10H,6-8H2,1-5H3,(H,17,22).
What are the key properties of methyl 2-[(2,6-dimethylmorpholine-4-carbothioyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate?
methyl 2-[(2,6-dimethylmorpholine-4-carbothioyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate has a molecular weight of 356.51 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,6-dimethylmorpholine-4-carbothioyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 2955119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).