2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(3-bromophenyl)methylideneamino]acetamide

C17H16Br2N2OS — CID 2350097

IUPAC2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(3-bromophenyl)methylideneamino]acetamide
SMILESCc1cc(SCC(=O)NN=Cc2cccc(Br)c2)c(C)cc1Br
InChIInChI=1S/C17H16Br2N2OS/c1-11-7-16(12(2)6-15(11)19)23-10-17(22)21-20-9-13-4-3-5-14(18)8-13/h3-9H,10H2,1-2H3,(H,21,22)
InChIKeyGWVLVKXWUDQIFQ-UHFFFAOYSA-N
MW456.20 g/mol
LogP5.07
Rot. Bonds5

About 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(3-bromophenyl)methylideneamino]acetamide

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(3-bromophenyl)methylideneamino]acetamide (PubChem CID 2350097) has the molecular formula C17H16Br2N2OS and a molecular weight of 456.20 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(3-bromophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(3-bromophenyl)methylideneamino]acetamide
PubChem CID2350097
Molecular FormulaC17H16Br2N2OS
Molecular Weight456.20 g/mol
Exact Mass453.94
IUPAC Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(3-bromophenyl)methylideneamino]acetamide
SMILESCc1cc(SCC(=O)NN=Cc2cccc(Br)c2)c(C)cc1Br
InChIInChI=1S/C17H16Br2N2OS/c1-11-7-16(12(2)6-15(11)19)23-10-17(22)21-20-9-13-4-3-5-14(18)8-13/h3-9H,10H2,1-2H3,(H,21,22)
InChIKeyGWVLVKXWUDQIFQ-UHFFFAOYSA-N
XLogP5.07
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.20
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(3-bromophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(3-bromophenyl)methylideneamino]acetamide (CID 2350097) is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(3-bromophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(3-bromophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(3-bromophenyl)methylideneamino]acetamide is Cc1cc(SCC(=O)NN=Cc2cccc(Br)c2)c(C)cc1Br.
What is the InChIKey of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(3-bromophenyl)methylideneamino]acetamide?
The InChIKey is GWVLVKXWUDQIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br2N2OS/c1-11-7-16(12(2)6-15(11)19)23-10-17(22)21-20-9-13-4-3-5-14(18)8-13/h3-9H,10H2,1-2H3,(H,21,22).
What are the key properties of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(3-bromophenyl)methylideneamino]acetamide?
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(3-bromophenyl)methylideneamino]acetamide has a molecular weight of 456.20 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(3-bromophenyl)methylideneamino]acetamide is sourced from PubChem (CID 2350097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).