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

C20H29BrN2OS — CID 3323725

IUPAC2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(4-tert-butylcyclohexylidene)amino]acetamide
SMILESCc1cc(SCC(=O)NN=C2CCC(C(C)(C)C)CC2)c(C)cc1Br
InChIInChI=1S/C20H29BrN2OS/c1-13-11-18(14(2)10-17(13)21)25-12-19(24)23-22-16-8-6-15(7-9-16)20(3,4)5/h10-11,15H,6-9,12H2,1-5H3,(H,23,24)/b22-16-
InChIKeyNTNIFJCXDKVACX-JWGURIENSA-N
MW425.44 g/mol
LogP5.87
Rot. Bonds4

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

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(4-tert-butylcyclohexylidene)amino]acetamide (PubChem CID 3323725) has the molecular formula C20H29BrN2OS and a molecular weight of 425.44 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(4-tert-butylcyclohexylidene)amino]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(4-tert-butylcyclohexylidene)amino]acetamide
PubChem CID3323725
Molecular FormulaC20H29BrN2OS
Molecular Weight425.44 g/mol
Exact Mass424.12
IUPAC Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(4-tert-butylcyclohexylidene)amino]acetamide
SMILESCc1cc(SCC(=O)NN=C2CCC(C(C)(C)C)CC2)c(C)cc1Br
InChIInChI=1S/C20H29BrN2OS/c1-13-11-18(14(2)10-17(13)21)25-12-19(24)23-22-16-8-6-15(7-9-16)20(3,4)5/h10-11,15H,6-9,12H2,1-5H3,(H,23,24)/b22-16-
InChIKeyNTNIFJCXDKVACX-JWGURIENSA-N
XLogP5.87
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.44
LogP ≤ 55.87
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-tert-butylcyclohexylidene)amino]acetamide?
The IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(4-tert-butylcyclohexylidene)amino]acetamide (CID 3323725) is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(4-tert-butylcyclohexylidene)amino]acetamide.
What is the SMILES notation for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(4-tert-butylcyclohexylidene)amino]acetamide?
The canonical SMILES for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(4-tert-butylcyclohexylidene)amino]acetamide is Cc1cc(SCC(=O)NN=C2CCC(C(C)(C)C)CC2)c(C)cc1Br.
What is the InChIKey of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(4-tert-butylcyclohexylidene)amino]acetamide?
The InChIKey is NTNIFJCXDKVACX-JWGURIENSA-N. The full InChI is InChI=1S/C20H29BrN2OS/c1-13-11-18(14(2)10-17(13)21)25-12-19(24)23-22-16-8-6-15(7-9-16)20(3,4)5/h10-11,15H,6-9,12H2,1-5H3,(H,23,24)/b22-16-.
What are the key properties of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(4-tert-butylcyclohexylidene)amino]acetamide?
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(4-tert-butylcyclohexylidene)amino]acetamide has a molecular weight of 425.44 g/mol, XLogP of 5.87, 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-[(4-tert-butylcyclohexylidene)amino]acetamide is sourced from PubChem (CID 3323725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).