2-[(2-bromophenyl)methylsulfanyl]-N-[(4-tert-butylcyclohexylidene)amino]acetamide

C19H27BrN2OS — CID 3398992

IUPAC2-[(2-bromophenyl)methylsulfanyl]-N-[(4-tert-butylcyclohexylidene)amino]acetamide
SMILESCC(C)(C)C1CCC(=NNC(=O)CSCc2ccccc2Br)CC1
InChIInChI=1S/C19H27BrN2OS/c1-19(2,3)15-8-10-16(11-9-15)21-22-18(23)13-24-12-14-6-4-5-7-17(14)20/h4-7,15H,8-13H2,1-3H3,(H,22,23)/b21-16-
InChIKeyJENPHJICMONHFV-PGMHBOJBSA-N
MW411.41 g/mol
LogP5.39
Rot. Bonds5

About 2-[(2-bromophenyl)methylsulfanyl]-N-[(4-tert-butylcyclohexylidene)amino]acetamide

2-[(2-bromophenyl)methylsulfanyl]-N-[(4-tert-butylcyclohexylidene)amino]acetamide (PubChem CID 3398992) has the molecular formula C19H27BrN2OS and a molecular weight of 411.41 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methylsulfanyl]-N-[(4-tert-butylcyclohexylidene)amino]acetamide.

Molecular Properties

Compound Name2-[(2-bromophenyl)methylsulfanyl]-N-[(4-tert-butylcyclohexylidene)amino]acetamide
PubChem CID3398992
Molecular FormulaC19H27BrN2OS
Molecular Weight411.41 g/mol
Exact Mass410.10
IUPAC Name2-[(2-bromophenyl)methylsulfanyl]-N-[(4-tert-butylcyclohexylidene)amino]acetamide
SMILESCC(C)(C)C1CCC(=NNC(=O)CSCc2ccccc2Br)CC1
InChIInChI=1S/C19H27BrN2OS/c1-19(2,3)15-8-10-16(11-9-15)21-22-18(23)13-24-12-14-6-4-5-7-17(14)20/h4-7,15H,8-13H2,1-3H3,(H,22,23)/b21-16-
InChIKeyJENPHJICMONHFV-PGMHBOJBSA-N
XLogP5.39
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.41
LogP ≤ 55.39
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-[(2-bromophenyl)methylsulfanyl]-N-[(4-tert-butylcyclohexylidene)amino]acetamide?
The IUPAC name of 2-[(2-bromophenyl)methylsulfanyl]-N-[(4-tert-butylcyclohexylidene)amino]acetamide (CID 3398992) is 2-[(2-bromophenyl)methylsulfanyl]-N-[(4-tert-butylcyclohexylidene)amino]acetamide.
What is the SMILES notation for 2-[(2-bromophenyl)methylsulfanyl]-N-[(4-tert-butylcyclohexylidene)amino]acetamide?
The canonical SMILES for 2-[(2-bromophenyl)methylsulfanyl]-N-[(4-tert-butylcyclohexylidene)amino]acetamide is CC(C)(C)C1CCC(=NNC(=O)CSCc2ccccc2Br)CC1.
What is the InChIKey of 2-[(2-bromophenyl)methylsulfanyl]-N-[(4-tert-butylcyclohexylidene)amino]acetamide?
The InChIKey is JENPHJICMONHFV-PGMHBOJBSA-N. The full InChI is InChI=1S/C19H27BrN2OS/c1-19(2,3)15-8-10-16(11-9-15)21-22-18(23)13-24-12-14-6-4-5-7-17(14)20/h4-7,15H,8-13H2,1-3H3,(H,22,23)/b21-16-.
What are the key properties of 2-[(2-bromophenyl)methylsulfanyl]-N-[(4-tert-butylcyclohexylidene)amino]acetamide?
2-[(2-bromophenyl)methylsulfanyl]-N-[(4-tert-butylcyclohexylidene)amino]acetamide has a molecular weight of 411.41 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methylsulfanyl]-N-[(4-tert-butylcyclohexylidene)amino]acetamide is sourced from PubChem (CID 3398992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).