dimethyl 5-[(4-methoxy-2-methylphenyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate

C18H20N2O5S2 — CID 19678195

IUPACdimethyl 5-[(4-methoxy-2-methylphenyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=S)Nc2ccc(OC)cc2C)c(C(=O)OC)c1C
InChIInChI=1S/C18H20N2O5S2/c1-9-8-11(23-3)6-7-12(9)19-18(26)20-15-13(16(21)24-4)10(2)14(27-15)17(22)25-5/h6-8H,1-5H3,(H2,19,20,26)
InChIKeyOTMGWLPPFCDQLK-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.76
Rot. Bonds5

About dimethyl 5-[(4-methoxy-2-methylphenyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate

dimethyl 5-[(4-methoxy-2-methylphenyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19678195) has the molecular formula C18H20N2O5S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is dimethyl 5-[(4-methoxy-2-methylphenyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(4-methoxy-2-methylphenyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID19678195
Molecular FormulaC18H20N2O5S2
Molecular Weight408.50 g/mol
Exact Mass408.08
IUPAC Namedimethyl 5-[(4-methoxy-2-methylphenyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=S)Nc2ccc(OC)cc2C)c(C(=O)OC)c1C
InChIInChI=1S/C18H20N2O5S2/c1-9-8-11(23-3)6-7-12(9)19-18(26)20-15-13(16(21)24-4)10(2)14(27-15)17(22)25-5/h6-8H,1-5H3,(H2,19,20,26)
InChIKeyOTMGWLPPFCDQLK-UHFFFAOYSA-N
XLogP3.76
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.76
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

methyl 5-(diethylcarbamoyl)-2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-4-methylthiophene-3-carboxylate
CID 19678194
methyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19678183
dimethyl 3-methyl-5-[(2-methylsulfanylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate
CID 2211734
methyl 5-ethyl-2-[(4-methoxy-2-methylphenyl)carbamothioylamino]thiophene-3-carboxylate
CID 19678176
dimethyl 3-methyl-5-[(3,4,5-trimethoxyphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate
CID 19678046
ethyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19678192
ethyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19678190
dimethyl 5-[(4-bromo-3-chlorophenyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19687683
1-(4-methoxy-2-methylphenyl)-3-(2-methylphenyl)thiourea
CID 19678122
1-(3,5-dichlorophenyl)-3-(4-methoxy-2-methylphenyl)thiourea
CID 19678141
methyl 5-(diethylcarbamoyl)-2-[(4-methoxyphenyl)methylcarbamothioylamino]-4-methylthiophene-3-carboxylate
CID 19649534
dimethyl 3-methyl-5-(prop-2-enylcarbamothioylamino)thiophene-2,4-dicarboxylate
CID 17284331

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(4-methoxy-2-methylphenyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-[(4-methoxy-2-methylphenyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate (CID 19678195) is dimethyl 5-[(4-methoxy-2-methylphenyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(4-methoxy-2-methylphenyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-[(4-methoxy-2-methylphenyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=S)Nc2ccc(OC)cc2C)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 5-[(4-methoxy-2-methylphenyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is OTMGWLPPFCDQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S2/c1-9-8-11(23-3)6-7-12(9)19-18(26)20-15-13(16(21)24-4)10(2)14(27-15)17(22)25-5/h6-8H,1-5H3,(H2,19,20,26).
What are the key properties of dimethyl 5-[(4-methoxy-2-methylphenyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?
dimethyl 5-[(4-methoxy-2-methylphenyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 408.50 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(4-methoxy-2-methylphenyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19678195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).