2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1-phenylethylideneamino)acetamide

C18H19BrN2OS — CID 4188489

IUPAC2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1-phenylethylideneamino)acetamide
SMILESCC(=NNC(=O)CSc1cc(C)c(Br)cc1C)c1ccccc1
InChIInChI=1S/C18H19BrN2OS/c1-12-10-17(13(2)9-16(12)19)23-11-18(22)21-20-14(3)15-7-5-4-6-8-15/h4-10H,11H2,1-3H3,(H,21,22)
InChIKeyXQPYRKKZEPOQDQ-UHFFFAOYSA-N
MW391.33 g/mol
LogP4.70
Rot. Bonds5

About 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1-phenylethylideneamino)acetamide

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1-phenylethylideneamino)acetamide (PubChem CID 4188489) has the molecular formula C18H19BrN2OS and a molecular weight of 391.33 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1-phenylethylideneamino)acetamide.

Molecular Properties

Compound Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1-phenylethylideneamino)acetamide
PubChem CID4188489
Molecular FormulaC18H19BrN2OS
Molecular Weight391.33 g/mol
Exact Mass390.04
IUPAC Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1-phenylethylideneamino)acetamide
SMILESCC(=NNC(=O)CSc1cc(C)c(Br)cc1C)c1ccccc1
InChIInChI=1S/C18H19BrN2OS/c1-12-10-17(13(2)9-16(12)19)23-11-18(22)21-20-14(3)15-7-5-4-6-8-15/h4-10H,11H2,1-3H3,(H,21,22)
InChIKeyXQPYRKKZEPOQDQ-UHFFFAOYSA-N
XLogP4.70
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.33
LogP ≤ 54.70
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-(1-phenylethylideneamino)acetamide?
The IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1-phenylethylideneamino)acetamide (CID 4188489) is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1-phenylethylideneamino)acetamide.
What is the SMILES notation for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1-phenylethylideneamino)acetamide?
The canonical SMILES for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1-phenylethylideneamino)acetamide is CC(=NNC(=O)CSc1cc(C)c(Br)cc1C)c1ccccc1.
What is the InChIKey of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1-phenylethylideneamino)acetamide?
The InChIKey is XQPYRKKZEPOQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2OS/c1-12-10-17(13(2)9-16(12)19)23-11-18(22)21-20-14(3)15-7-5-4-6-8-15/h4-10H,11H2,1-3H3,(H,21,22).
What are the key properties of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1-phenylethylideneamino)acetamide?
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1-phenylethylideneamino)acetamide has a molecular weight of 391.33 g/mol, XLogP of 4.70, 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-(1-phenylethylideneamino)acetamide is sourced from PubChem (CID 4188489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).