dimethyl 5-[[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate

C16H18BrN5O5S2 — CID 2205361

IUPACdimethyl 5-[[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=S)NNC(=O)c2c(Br)c(C)nn2C)c(C(=O)OC)c1C
InChIInChI=1S/C16H18BrN5O5S2/c1-6-8(14(24)26-4)13(29-11(6)15(25)27-5)18-16(28)20-19-12(23)10-9(17)7(2)21-22(10)3/h1-5H3,(H,19,23)(H2,18,20,28)
InChIKeyHYVJKDVHTPBYQF-UHFFFAOYSA-N
MW504.39 g/mol
LogP2.07
Rot. Bonds4

About dimethyl 5-[[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate

dimethyl 5-[[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 2205361) has the molecular formula C16H18BrN5O5S2 and a molecular weight of 504.39 g/mol. Its IUPAC name is dimethyl 5-[[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID2205361
Molecular FormulaC16H18BrN5O5S2
Molecular Weight504.39 g/mol
Exact Mass502.99
IUPAC Namedimethyl 5-[[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=S)NNC(=O)c2c(Br)c(C)nn2C)c(C(=O)OC)c1C
InChIInChI=1S/C16H18BrN5O5S2/c1-6-8(14(24)26-4)13(29-11(6)15(25)27-5)18-16(28)20-19-12(23)10-9(17)7(2)21-22(10)3/h1-5H3,(H,19,23)(H2,18,20,28)
InChIKeyHYVJKDVHTPBYQF-UHFFFAOYSA-N
XLogP2.07
TPSA123.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.39
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

diethyl 5-({[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-3-methyl-2,4-thiophenedicarboxylate
CID 1100797
diethyl 5-{[(4-bromo-1-ethyl-1H-pyrazol-5-yl)carbonyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CID 995657
ethyl 2-[(4-bromo-2,5-dimethylpyrazole-3-carbonyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 995921
ethyl 4-(aminocarbonyl)-5-{[(4-bromo-1-ethyl-1H-pyrazol-5-yl)carbonyl]amino}-3-methyl-2-thiophenecarboxylate
CID 19578330
Diethyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19268169
2-O-ethyl 4-O-methyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19268187
2-O-ethyl 4-O-propan-2-yl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19268188
Dimethyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19268190
Propyl 2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19268196
2-O-ethyl 4-O-propyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19268197
2-O-methyl 4-O-propyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19268198
Propyl 2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19268199

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-[[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate (CID 2205361) is dimethyl 5-[[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-[[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=S)NNC(=O)c2c(Br)c(C)nn2C)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 5-[[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is HYVJKDVHTPBYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN5O5S2/c1-6-8(14(24)26-4)13(29-11(6)15(25)27-5)18-16(28)20-19-12(23)10-9(17)7(2)21-22(10)3/h1-5H3,(H,19,23)(H2,18,20,28).
What are the key properties of dimethyl 5-[[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?
dimethyl 5-[[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 504.39 g/mol, XLogP of 2.07, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 2205361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).