dimethyl 5-[(4-bromo-3-chlorophenyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate

C16H14BrClN2O4S2 — CID 19687683

IUPACdimethyl 5-[(4-bromo-3-chlorophenyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=S)Nc2ccc(Br)c(Cl)c2)c(C(=O)OC)c1C
InChIInChI=1S/C16H14BrClN2O4S2/c1-7-11(14(21)23-2)13(26-12(7)15(22)24-3)20-16(25)19-8-4-5-9(17)10(18)6-8/h4-6H,1-3H3,(H2,19,20,25)
InChIKeyTYQVWEYDVCGPFY-UHFFFAOYSA-N
MW477.79 g/mol
LogP4.85
Rot. Bonds4

About dimethyl 5-[(4-bromo-3-chlorophenyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate

dimethyl 5-[(4-bromo-3-chlorophenyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19687683) has the molecular formula C16H14BrClN2O4S2 and a molecular weight of 477.79 g/mol. Its IUPAC name is dimethyl 5-[(4-bromo-3-chlorophenyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(4-bromo-3-chlorophenyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID19687683
Molecular FormulaC16H14BrClN2O4S2
Molecular Weight477.79 g/mol
Exact Mass475.93
IUPAC Namedimethyl 5-[(4-bromo-3-chlorophenyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=S)Nc2ccc(Br)c(Cl)c2)c(C(=O)OC)c1C
InChIInChI=1S/C16H14BrClN2O4S2/c1-7-11(14(21)23-2)13(26-12(7)15(22)24-3)20-16(25)19-8-4-5-9(17)10(18)6-8/h4-6H,1-3H3,(H2,19,20,25)
InChIKeyTYQVWEYDVCGPFY-UHFFFAOYSA-N
XLogP4.85
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.79
LogP ≤ 54.85
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

methyl 2-[(4-bromo-3-chlorophenyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19687669
dimethyl 3-methyl-5-[(3,4,5-trimethoxyphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate
CID 19678046
dimethyl 5-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 2210797
dimethyl 5-[(4-methoxy-2-methylphenyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19678195
N-[4-[(4-bromo-3-chlorophenyl)carbamothioylamino]phenyl]acetamide
CID 15954823
dimethyl 3-methyl-5-[(3-morpholin-4-ylsulfonylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate
CID 19680437
dimethyl 3-methyl-5-[(2-methylsulfanylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate
CID 2211734
methyl 2-[(3-acetamidophenyl)carbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19678517
methyl 2-[[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
CID 19678693
1-(4-bromo-3-chlorophenyl)-3-(3-methoxyphenyl)thiourea
CID 19687608
methyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2-[(4-methoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1129160
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[4-(methylsulfamoyl)phenyl]carbamothioylamino]thiophene-3-carboxylate
CID 19680149

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(4-bromo-3-chlorophenyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-[(4-bromo-3-chlorophenyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate (CID 19687683) is dimethyl 5-[(4-bromo-3-chlorophenyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(4-bromo-3-chlorophenyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-[(4-bromo-3-chlorophenyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=S)Nc2ccc(Br)c(Cl)c2)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 5-[(4-bromo-3-chlorophenyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is TYQVWEYDVCGPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN2O4S2/c1-7-11(14(21)23-2)13(26-12(7)15(22)24-3)20-16(25)19-8-4-5-9(17)10(18)6-8/h4-6H,1-3H3,(H2,19,20,25).
What are the key properties of dimethyl 5-[(4-bromo-3-chlorophenyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?
dimethyl 5-[(4-bromo-3-chlorophenyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 477.79 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(4-bromo-3-chlorophenyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19687683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).