diethyl 5-[(4-bromobenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate

C19H19BrN2O5S2 — CID 2293345

IUPACdiethyl 5-[(4-bromobenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=S)NC(=O)c2ccc(Br)cc2)c(C(=O)OCC)c1C
InChIInChI=1S/C19H19BrN2O5S2/c1-4-26-17(24)13-10(3)14(18(25)27-5-2)29-16(13)22-19(28)21-15(23)11-6-8-12(20)9-7-11/h6-9H,4-5H2,1-3H3,(H2,21,22,23,28)
InChIKeyWBCZEBUGMMCCFZ-UHFFFAOYSA-N
MW499.41 g/mol
LogP4.30
Rot. Bonds6

About diethyl 5-[(4-bromobenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[(4-bromobenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 2293345) has the molecular formula C19H19BrN2O5S2 and a molecular weight of 499.41 g/mol. Its IUPAC name is diethyl 5-[(4-bromobenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[(4-bromobenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID2293345
Molecular FormulaC19H19BrN2O5S2
Molecular Weight499.41 g/mol
Exact Mass497.99
IUPAC Namediethyl 5-[(4-bromobenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=S)NC(=O)c2ccc(Br)cc2)c(C(=O)OCC)c1C
InChIInChI=1S/C19H19BrN2O5S2/c1-4-26-17(24)13-10(3)14(18(25)27-5-2)29-16(13)22-19(28)21-15(23)11-6-8-12(20)9-7-11/h6-9H,4-5H2,1-3H3,(H2,21,22,23,28)
InChIKeyWBCZEBUGMMCCFZ-UHFFFAOYSA-N
XLogP4.30
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.41
LogP ≤ 54.30
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-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
diethyl 5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3494062
diethyl 5-[(2,4-dimethylbenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 2200319
ethyl 2-[(4-bromobenzoyl)amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 1221975
diethyl 5-(carbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 2771018
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
diethyl 3-methyl-5-[(3-phenylmethoxybenzoyl)carbamothioylamino]thiophene-2,4-dicarboxylate
CID 17314533
diethyl 5-[(3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 21212606
diethyl 5-[(2,2-diphenylacetyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 5026127
diethyl 3-methyl-5-(pyridine-4-carbonylamino)thiophene-2,4-dicarboxylate
CID 1112428
diethyl 5-(benzylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 19649307
4-O-ethyl 2-O-methyl 3-methyl-5-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]thiophene-2,4-dicarboxylate
CID 17114296

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[(4-bromobenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[(4-bromobenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate (CID 2293345) is diethyl 5-[(4-bromobenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[(4-bromobenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[(4-bromobenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=S)NC(=O)c2ccc(Br)cc2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[(4-bromobenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is WBCZEBUGMMCCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O5S2/c1-4-26-17(24)13-10(3)14(18(25)27-5-2)29-16(13)22-19(28)21-15(23)11-6-8-12(20)9-7-11/h6-9H,4-5H2,1-3H3,(H2,21,22,23,28).
What are the key properties of diethyl 5-[(4-bromobenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[(4-bromobenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 499.41 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[(4-bromobenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 2293345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).