diethyl 4,6-bis(carbamimidoylsulfanylmethyl)benzene-1,3-dicarboxylate;dihydrobromide

C16H24Br2N4O4S2 — CID 67545365

IUPACdiethyl 4,6-bis(carbamimidoylsulfanylmethyl)benzene-1,3-dicarboxylate;dihydrobromide
SMILESBr.Br.[H]/N=C(\N)SCc1cc(CS/C(N)=N/[H])c(C(=O)OCC)cc1C(=O)OCC
InChIInChI=1S/C16H22N4O4S2.2BrH/c1-3-23-13(21)11-6-12(14(22)24-4-2)10(8-26-16(19)20)5-9(11)7-25-15(17)18;;/h5-6H,3-4,7-8H2,1-2H3,(H3,17,18)(H3,19,20);2*1H
InChIKeyIJQALTPHFMDQRZ-UHFFFAOYSA-N
MW560.33 g/mol
LogP3.45
Rot. Bonds8

About diethyl 4,6-bis(carbamimidoylsulfanylmethyl)benzene-1,3-dicarboxylate;dihydrobromide

diethyl 4,6-bis(carbamimidoylsulfanylmethyl)benzene-1,3-dicarboxylate;dihydrobromide (PubChem CID 67545365) has the molecular formula C16H24Br2N4O4S2 and a molecular weight of 560.33 g/mol. Its IUPAC name is diethyl 4,6-bis(carbamimidoylsulfanylmethyl)benzene-1,3-dicarboxylate;dihydrobromide.

Molecular Properties

Compound Namediethyl 4,6-bis(carbamimidoylsulfanylmethyl)benzene-1,3-dicarboxylate;dihydrobromide
PubChem CID67545365
Molecular FormulaC16H24Br2N4O4S2
Molecular Weight560.33 g/mol
Exact Mass557.96
IUPAC Namediethyl 4,6-bis(carbamimidoylsulfanylmethyl)benzene-1,3-dicarboxylate;dihydrobromide
SMILESBr.Br.[H]/N=C(\N)SCc1cc(CS/C(N)=N/[H])c(C(=O)OCC)cc1C(=O)OCC
InChIInChI=1S/C16H22N4O4S2.2BrH/c1-3-23-13(21)11-6-12(14(22)24-4-2)10(8-26-16(19)20)5-9(11)7-25-15(17)18;;/h5-6H,3-4,7-8H2,1-2H3,(H3,17,18)(H3,19,20);2*1H
InChIKeyIJQALTPHFMDQRZ-UHFFFAOYSA-N
XLogP3.45
TPSA152.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.33
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 4,6-bis(carbamimidoylsulfanylmethyl)benzene-1,3-dicarboxylate;dihydrobromide?
The IUPAC name of diethyl 4,6-bis(carbamimidoylsulfanylmethyl)benzene-1,3-dicarboxylate;dihydrobromide (CID 67545365) is diethyl 4,6-bis(carbamimidoylsulfanylmethyl)benzene-1,3-dicarboxylate;dihydrobromide.
What is the SMILES notation for diethyl 4,6-bis(carbamimidoylsulfanylmethyl)benzene-1,3-dicarboxylate;dihydrobromide?
The canonical SMILES for diethyl 4,6-bis(carbamimidoylsulfanylmethyl)benzene-1,3-dicarboxylate;dihydrobromide is Br.Br.[H]/N=C(\N)SCc1cc(CS/C(N)=N/[H])c(C(=O)OCC)cc1C(=O)OCC.
What is the InChIKey of diethyl 4,6-bis(carbamimidoylsulfanylmethyl)benzene-1,3-dicarboxylate;dihydrobromide?
The InChIKey is IJQALTPHFMDQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4S2.2BrH/c1-3-23-13(21)11-6-12(14(22)24-4-2)10(8-26-16(19)20)5-9(11)7-25-15(17)18;;/h5-6H,3-4,7-8H2,1-2H3,(H3,17,18)(H3,19,20);2*1H.
What are the key properties of diethyl 4,6-bis(carbamimidoylsulfanylmethyl)benzene-1,3-dicarboxylate;dihydrobromide?
diethyl 4,6-bis(carbamimidoylsulfanylmethyl)benzene-1,3-dicarboxylate;dihydrobromide has a molecular weight of 560.33 g/mol, XLogP of 3.45, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4,6-bis(carbamimidoylsulfanylmethyl)benzene-1,3-dicarboxylate;dihydrobromide is sourced from PubChem (CID 67545365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).