2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]acetamide

C21H31BrN2OS — CID 4109501

IUPAC2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]acetamide
SMILESCCC(C)(C)C1CCC(=NNC(=O)CSc2cc(C)c(Br)cc2C)CC1
InChIInChI=1S/C21H31BrN2OS/c1-6-21(4,5)16-7-9-17(10-8-16)23-24-20(25)13-26-19-12-14(2)18(22)11-15(19)3/h11-12,16H,6-10,13H2,1-5H3,(H,24,25)/b23-17-
InChIKeyQGHOMXFFYNSEND-QJOMJCCJSA-N
MW439.46 g/mol
LogP6.26
Rot. Bonds6

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

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]acetamide (PubChem CID 4109501) has the molecular formula C21H31BrN2OS and a molecular weight of 439.46 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]acetamide
PubChem CID4109501
Molecular FormulaC21H31BrN2OS
Molecular Weight439.46 g/mol
Exact Mass438.13
IUPAC Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]acetamide
SMILESCCC(C)(C)C1CCC(=NNC(=O)CSc2cc(C)c(Br)cc2C)CC1
InChIInChI=1S/C21H31BrN2OS/c1-6-21(4,5)16-7-9-17(10-8-16)23-24-20(25)13-26-19-12-14(2)18(22)11-15(19)3/h11-12,16H,6-10,13H2,1-5H3,(H,24,25)/b23-17-
InChIKeyQGHOMXFFYNSEND-QJOMJCCJSA-N
XLogP6.26
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.46
LogP ≤ 56.26
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-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]acetamide?
The IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]acetamide (CID 4109501) is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]acetamide.
What is the SMILES notation for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]acetamide?
The canonical SMILES for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]acetamide is CCC(C)(C)C1CCC(=NNC(=O)CSc2cc(C)c(Br)cc2C)CC1.
What is the InChIKey of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]acetamide?
The InChIKey is QGHOMXFFYNSEND-QJOMJCCJSA-N. The full InChI is InChI=1S/C21H31BrN2OS/c1-6-21(4,5)16-7-9-17(10-8-16)23-24-20(25)13-26-19-12-14(2)18(22)11-15(19)3/h11-12,16H,6-10,13H2,1-5H3,(H,24,25)/b23-17-.
What are the key properties of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]acetamide?
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]acetamide has a molecular weight of 439.46 g/mol, XLogP of 6.26, 6 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-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]acetamide is sourced from PubChem (CID 4109501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).