2-[(2-bromophenyl)methylsulfanyl]-N-[1-(4-tert-butylphenyl)ethylideneamino]acetamide

C21H25BrN2OS — CID 3108758

IUPAC2-[(2-bromophenyl)methylsulfanyl]-N-[1-(4-tert-butylphenyl)ethylideneamino]acetamide
SMILESCC(=NNC(=O)CSCc1ccccc1Br)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H25BrN2OS/c1-15(16-9-11-18(12-10-16)21(2,3)4)23-24-20(25)14-26-13-17-7-5-6-8-19(17)22/h5-12H,13-14H2,1-4H3,(H,24,25)
InChIKeyYCZJXOIIXVNMAR-UHFFFAOYSA-N
MW433.42 g/mol
LogP5.52
Rot. Bonds6

About 2-[(2-bromophenyl)methylsulfanyl]-N-[1-(4-tert-butylphenyl)ethylideneamino]acetamide

2-[(2-bromophenyl)methylsulfanyl]-N-[1-(4-tert-butylphenyl)ethylideneamino]acetamide (PubChem CID 3108758) has the molecular formula C21H25BrN2OS and a molecular weight of 433.42 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methylsulfanyl]-N-[1-(4-tert-butylphenyl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-[(2-bromophenyl)methylsulfanyl]-N-[1-(4-tert-butylphenyl)ethylideneamino]acetamide
PubChem CID3108758
Molecular FormulaC21H25BrN2OS
Molecular Weight433.42 g/mol
Exact Mass432.09
IUPAC Name2-[(2-bromophenyl)methylsulfanyl]-N-[1-(4-tert-butylphenyl)ethylideneamino]acetamide
SMILESCC(=NNC(=O)CSCc1ccccc1Br)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H25BrN2OS/c1-15(16-9-11-18(12-10-16)21(2,3)4)23-24-20(25)14-26-13-17-7-5-6-8-19(17)22/h5-12H,13-14H2,1-4H3,(H,24,25)
InChIKeyYCZJXOIIXVNMAR-UHFFFAOYSA-N
XLogP5.52
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.42
LogP ≤ 55.52
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-[1-(4-tert-butylphenyl)ethylideneamino]acetamide?
The IUPAC name of 2-[(2-bromophenyl)methylsulfanyl]-N-[1-(4-tert-butylphenyl)ethylideneamino]acetamide (CID 3108758) is 2-[(2-bromophenyl)methylsulfanyl]-N-[1-(4-tert-butylphenyl)ethylideneamino]acetamide.
What is the SMILES notation for 2-[(2-bromophenyl)methylsulfanyl]-N-[1-(4-tert-butylphenyl)ethylideneamino]acetamide?
The canonical SMILES for 2-[(2-bromophenyl)methylsulfanyl]-N-[1-(4-tert-butylphenyl)ethylideneamino]acetamide is CC(=NNC(=O)CSCc1ccccc1Br)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[(2-bromophenyl)methylsulfanyl]-N-[1-(4-tert-butylphenyl)ethylideneamino]acetamide?
The InChIKey is YCZJXOIIXVNMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2OS/c1-15(16-9-11-18(12-10-16)21(2,3)4)23-24-20(25)14-26-13-17-7-5-6-8-19(17)22/h5-12H,13-14H2,1-4H3,(H,24,25).
What are the key properties of 2-[(2-bromophenyl)methylsulfanyl]-N-[1-(4-tert-butylphenyl)ethylideneamino]acetamide?
2-[(2-bromophenyl)methylsulfanyl]-N-[1-(4-tert-butylphenyl)ethylideneamino]acetamide has a molecular weight of 433.42 g/mol, XLogP of 5.52, 6 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-[1-(4-tert-butylphenyl)ethylideneamino]acetamide is sourced from PubChem (CID 3108758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).