[2-(2,4-dibromoanilino)-2-oxoethyl] N,N'-diethylcarbamimidothioate

C13H17Br2N3OS — CID 4968515

IUPAC[2-(2,4-dibromoanilino)-2-oxoethyl] N,N'-diethylcarbamimidothioate
SMILESCC/N=C(\NCC)SCC(=O)Nc1ccc(Br)cc1Br
InChIInChI=1S/C13H17Br2N3OS/c1-3-16-13(17-4-2)20-8-12(19)18-11-6-5-9(14)7-10(11)15/h5-7H,3-4,8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyKZDUDSHIDPOVOH-UHFFFAOYSA-N
MW423.17 g/mol
LogP3.87
Rot. Bonds5

About [2-(2,4-dibromoanilino)-2-oxoethyl] N,N'-diethylcarbamimidothioate

[2-(2,4-dibromoanilino)-2-oxoethyl] N,N'-diethylcarbamimidothioate (PubChem CID 4968515) has the molecular formula C13H17Br2N3OS and a molecular weight of 423.17 g/mol. Its IUPAC name is [2-(2,4-dibromoanilino)-2-oxoethyl] N,N'-diethylcarbamimidothioate.

Molecular Properties

Compound Name[2-(2,4-dibromoanilino)-2-oxoethyl] N,N'-diethylcarbamimidothioate
PubChem CID4968515
Molecular FormulaC13H17Br2N3OS
Molecular Weight423.17 g/mol
Exact Mass420.95
IUPAC Name[2-(2,4-dibromoanilino)-2-oxoethyl] N,N'-diethylcarbamimidothioate
SMILESCC/N=C(\NCC)SCC(=O)Nc1ccc(Br)cc1Br
InChIInChI=1S/C13H17Br2N3OS/c1-3-16-13(17-4-2)20-8-12(19)18-11-6-5-9(14)7-10(11)15/h5-7H,3-4,8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyKZDUDSHIDPOVOH-UHFFFAOYSA-N
XLogP3.87
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.17
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [2-(2,4-dibromoanilino)-2-oxoethyl] N,N'-diethylcarbamimidothioate?
The IUPAC name of [2-(2,4-dibromoanilino)-2-oxoethyl] N,N'-diethylcarbamimidothioate (CID 4968515) is [2-(2,4-dibromoanilino)-2-oxoethyl] N,N'-diethylcarbamimidothioate.
What is the SMILES notation for [2-(2,4-dibromoanilino)-2-oxoethyl] N,N'-diethylcarbamimidothioate?
The canonical SMILES for [2-(2,4-dibromoanilino)-2-oxoethyl] N,N'-diethylcarbamimidothioate is CC/N=C(\NCC)SCC(=O)Nc1ccc(Br)cc1Br.
What is the InChIKey of [2-(2,4-dibromoanilino)-2-oxoethyl] N,N'-diethylcarbamimidothioate?
The InChIKey is KZDUDSHIDPOVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2N3OS/c1-3-16-13(17-4-2)20-8-12(19)18-11-6-5-9(14)7-10(11)15/h5-7H,3-4,8H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of [2-(2,4-dibromoanilino)-2-oxoethyl] N,N'-diethylcarbamimidothioate?
[2-(2,4-dibromoanilino)-2-oxoethyl] N,N'-diethylcarbamimidothioate has a molecular weight of 423.17 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dibromoanilino)-2-oxoethyl] N,N'-diethylcarbamimidothioate is sourced from PubChem (CID 4968515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).