2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(2-methylcyclohexylidene)amino]acetamide

C17H23BrN2OS — CID 3677499

IUPAC2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(2-methylcyclohexylidene)amino]acetamide
SMILESCc1cc(SCC(=O)NN=C2CCCCC2C)c(C)cc1Br
InChIInChI=1S/C17H23BrN2OS/c1-11-6-4-5-7-15(11)19-20-17(21)10-22-16-9-12(2)14(18)8-13(16)3/h8-9,11H,4-7,10H2,1-3H3,(H,20,21)
InChIKeyIQZFKPGBPGKRGK-UHFFFAOYSA-N
MW383.36 g/mol
LogP4.84
Rot. Bonds4

About 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(2-methylcyclohexylidene)amino]acetamide

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(2-methylcyclohexylidene)amino]acetamide (PubChem CID 3677499) has the molecular formula C17H23BrN2OS and a molecular weight of 383.36 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(2-methylcyclohexylidene)amino]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(2-methylcyclohexylidene)amino]acetamide
PubChem CID3677499
Molecular FormulaC17H23BrN2OS
Molecular Weight383.36 g/mol
Exact Mass382.07
IUPAC Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(2-methylcyclohexylidene)amino]acetamide
SMILESCc1cc(SCC(=O)NN=C2CCCCC2C)c(C)cc1Br
InChIInChI=1S/C17H23BrN2OS/c1-11-6-4-5-7-15(11)19-20-17(21)10-22-16-9-12(2)14(18)8-13(16)3/h8-9,11H,4-7,10H2,1-3H3,(H,20,21)
InChIKeyIQZFKPGBPGKRGK-UHFFFAOYSA-N
XLogP4.84
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 54.84
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-[(2-methylcyclohexylidene)amino]acetamide?
The IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(2-methylcyclohexylidene)amino]acetamide (CID 3677499) is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(2-methylcyclohexylidene)amino]acetamide.
What is the SMILES notation for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(2-methylcyclohexylidene)amino]acetamide?
The canonical SMILES for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(2-methylcyclohexylidene)amino]acetamide is Cc1cc(SCC(=O)NN=C2CCCCC2C)c(C)cc1Br.
What is the InChIKey of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(2-methylcyclohexylidene)amino]acetamide?
The InChIKey is IQZFKPGBPGKRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2OS/c1-11-6-4-5-7-15(11)19-20-17(21)10-22-16-9-12(2)14(18)8-13(16)3/h8-9,11H,4-7,10H2,1-3H3,(H,20,21).
What are the key properties of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(2-methylcyclohexylidene)amino]acetamide?
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(2-methylcyclohexylidene)amino]acetamide has a molecular weight of 383.36 g/mol, XLogP of 4.84, 4 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-[(2-methylcyclohexylidene)amino]acetamide is sourced from PubChem (CID 3677499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).