methyl 5-ethyl-2-[(4-methoxy-2-methylphenyl)carbamothioylamino]thiophene-3-carboxylate

C17H20N2O3S2 — CID 19678176

IUPACmethyl 5-ethyl-2-[(4-methoxy-2-methylphenyl)carbamothioylamino]thiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=S)Nc2ccc(OC)cc2C)s1
InChIInChI=1S/C17H20N2O3S2/c1-5-12-9-13(16(20)22-4)15(24-12)19-17(23)18-14-7-6-11(21-3)8-10(14)2/h6-9H,5H2,1-4H3,(H2,18,19,23)
InChIKeyJQTMWLBTRGXYDE-UHFFFAOYSA-N
MW364.49 g/mol
LogP4.22
Rot. Bonds5

About methyl 5-ethyl-2-[(4-methoxy-2-methylphenyl)carbamothioylamino]thiophene-3-carboxylate

methyl 5-ethyl-2-[(4-methoxy-2-methylphenyl)carbamothioylamino]thiophene-3-carboxylate (PubChem CID 19678176) has the molecular formula C17H20N2O3S2 and a molecular weight of 364.49 g/mol. Its IUPAC name is methyl 5-ethyl-2-[(4-methoxy-2-methylphenyl)carbamothioylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethyl-2-[(4-methoxy-2-methylphenyl)carbamothioylamino]thiophene-3-carboxylate
PubChem CID19678176
Molecular FormulaC17H20N2O3S2
Molecular Weight364.49 g/mol
Exact Mass364.09
IUPAC Namemethyl 5-ethyl-2-[(4-methoxy-2-methylphenyl)carbamothioylamino]thiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=S)Nc2ccc(OC)cc2C)s1
InChIInChI=1S/C17H20N2O3S2/c1-5-12-9-13(16(20)22-4)15(24-12)19-17(23)18-14-7-6-11(21-3)8-10(14)2/h6-9H,5H2,1-4H3,(H2,18,19,23)
InChIKeyJQTMWLBTRGXYDE-UHFFFAOYSA-N
XLogP4.22
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-ethyl-2-[(2-methyl-4-nitrophenyl)carbamothioylamino]thiophene-3-carboxylate
CID 2954389
methyl 2-[(2-benzoylphenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate
CID 19648850
dimethyl 5-[(4-methoxy-2-methylphenyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19678195
methyl 5-ethyl-2-[(4-fluorophenyl)carbamothioylamino]thiophene-3-carboxylate
CID 3296701
methyl 5-(diethylcarbamoyl)-2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-4-methylthiophene-3-carboxylate
CID 19678194
methyl 5-ethyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate
CID 19686050
methyl 2-[(4-hydroxy-2-methylphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate
CID 17255578
methyl 5-ethyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19655555
methyl 2-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-5-ethylthiophene-3-carboxylate
CID 40636783
methyl 5-ethyl-2-(2-methoxyethylcarbamothioylamino)thiophene-3-carboxylate
CID 19652105
methyl 2-(2,3-dihydro-1H-inden-5-ylcarbamothioylamino)-5-ethylthiophene-3-carboxylate
CID 19648917
methyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate
CID 17299369

Frequently Asked Questions

What is the IUPAC name of methyl 5-ethyl-2-[(4-methoxy-2-methylphenyl)carbamothioylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-ethyl-2-[(4-methoxy-2-methylphenyl)carbamothioylamino]thiophene-3-carboxylate (CID 19678176) is methyl 5-ethyl-2-[(4-methoxy-2-methylphenyl)carbamothioylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-ethyl-2-[(4-methoxy-2-methylphenyl)carbamothioylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-ethyl-2-[(4-methoxy-2-methylphenyl)carbamothioylamino]thiophene-3-carboxylate is CCc1cc(C(=O)OC)c(NC(=S)Nc2ccc(OC)cc2C)s1.
What is the InChIKey of methyl 5-ethyl-2-[(4-methoxy-2-methylphenyl)carbamothioylamino]thiophene-3-carboxylate?
The InChIKey is JQTMWLBTRGXYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S2/c1-5-12-9-13(16(20)22-4)15(24-12)19-17(23)18-14-7-6-11(21-3)8-10(14)2/h6-9H,5H2,1-4H3,(H2,18,19,23).
What are the key properties of methyl 5-ethyl-2-[(4-methoxy-2-methylphenyl)carbamothioylamino]thiophene-3-carboxylate?
methyl 5-ethyl-2-[(4-methoxy-2-methylphenyl)carbamothioylamino]thiophene-3-carboxylate has a molecular weight of 364.49 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethyl-2-[(4-methoxy-2-methylphenyl)carbamothioylamino]thiophene-3-carboxylate is sourced from PubChem (CID 19678176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).