ethyl 4-[[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]carbamothioylamino]benzoate

C19H19Br2N3O4S — CID 162675751

IUPACethyl 4-[[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N/N=C/c2cc(OC)c(OC)c(Br)c2Br)cc1
InChIInChI=1S/C19H19Br2N3O4S/c1-4-28-18(25)11-5-7-13(8-6-11)23-19(29)24-22-10-12-9-14(26-2)17(27-3)16(21)15(12)20/h5-10H,4H2,1-3H3,(H2,23,24,29)/b22-10+
InChIKeyBWWCPTJDCGETQL-LSHDLFTRSA-N
MW545.25 g/mol
LogP4.73
Rot. Bonds7

About ethyl 4-[[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]carbamothioylamino]benzoate

ethyl 4-[[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]carbamothioylamino]benzoate (PubChem CID 162675751) has the molecular formula C19H19Br2N3O4S and a molecular weight of 545.25 g/mol. Its IUPAC name is ethyl 4-[[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]carbamothioylamino]benzoate
PubChem CID162675751
Molecular FormulaC19H19Br2N3O4S
Molecular Weight545.25 g/mol
Exact Mass542.95
IUPAC Nameethyl 4-[[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N/N=C/c2cc(OC)c(OC)c(Br)c2Br)cc1
InChIInChI=1S/C19H19Br2N3O4S/c1-4-28-18(25)11-5-7-13(8-6-11)23-19(29)24-22-10-12-9-14(26-2)17(27-3)16(21)15(12)20/h5-10H,4H2,1-3H3,(H2,23,24,29)/b22-10+
InChIKeyBWWCPTJDCGETQL-LSHDLFTRSA-N
XLogP4.73
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.25
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]carbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]carbamothioylamino]benzoate (CID 162675751) is ethyl 4-[[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]carbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]carbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)N/N=C/c2cc(OC)c(OC)c(Br)c2Br)cc1.
What is the InChIKey of ethyl 4-[[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]carbamothioylamino]benzoate?
The InChIKey is BWWCPTJDCGETQL-LSHDLFTRSA-N. The full InChI is InChI=1S/C19H19Br2N3O4S/c1-4-28-18(25)11-5-7-13(8-6-11)23-19(29)24-22-10-12-9-14(26-2)17(27-3)16(21)15(12)20/h5-10H,4H2,1-3H3,(H2,23,24,29)/b22-10+.
What are the key properties of ethyl 4-[[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]carbamothioylamino]benzoate?
ethyl 4-[[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]carbamothioylamino]benzoate has a molecular weight of 545.25 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]carbamothioylamino]benzoate is sourced from PubChem (CID 162675751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).