2-(2-bromo-4-tert-butylphenoxy)-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide

C18H21BrN2O2S — CID 4922143

IUPAC2-(2-bromo-4-tert-butylphenoxy)-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide
SMILESCc1ccsc1C=NNC(=O)COc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C18H21BrN2O2S/c1-12-7-8-24-16(12)10-20-21-17(22)11-23-15-6-5-13(9-14(15)19)18(2,3)4/h5-10H,11H2,1-4H3,(H,21,22)
InChIKeyVJGLMQPNUPJJPH-UHFFFAOYSA-N
MW409.35 g/mol
LogP4.65
Rot. Bonds5

About 2-(2-bromo-4-tert-butylphenoxy)-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide

2-(2-bromo-4-tert-butylphenoxy)-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide (PubChem CID 4922143) has the molecular formula C18H21BrN2O2S and a molecular weight of 409.35 g/mol. Its IUPAC name is 2-(2-bromo-4-tert-butylphenoxy)-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-tert-butylphenoxy)-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide
PubChem CID4922143
Molecular FormulaC18H21BrN2O2S
Molecular Weight409.35 g/mol
Exact Mass408.05
IUPAC Name2-(2-bromo-4-tert-butylphenoxy)-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide
SMILESCc1ccsc1C=NNC(=O)COc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C18H21BrN2O2S/c1-12-7-8-24-16(12)10-20-21-17(22)11-23-15-6-5-13(9-14(15)19)18(2,3)4/h5-10H,11H2,1-4H3,(H,21,22)
InChIKeyVJGLMQPNUPJJPH-UHFFFAOYSA-N
XLogP4.65
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.35
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

2-(2-bromo-4-tert-butylphenoxy)-N-[[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 4922524
2-(2-bromo-4-tert-butylphenoxy)-N-(thiophen-2-ylmethylideneamino)acetamide
CID 4922231
2-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135588895
2-(1,6-dibromonaphthalen-2-yl)oxy-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 3349452
2-(2-bromo-4-tert-butylphenoxy)-N-[(2-chlorophenyl)methylideneamino]acetamide
CID 4922179
2-(2-bromo-4-methylphenoxy)-N-[(E)-(4-tert-butylphenyl)methylideneamino]acetamide
CID 19173271
2-(2-bromo-4-tert-butylphenoxy)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 6231186
2-(2-bromo-4-tert-butylphenoxy)-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 4922177
2-(2-bromo-4-tert-butylphenoxy)-N-[(Z)-(2-methoxyphenyl)methylideneamino]acetamide
CID 6231272
2-(2-bromo-4-tert-butylphenoxy)-N-(naphthalen-2-ylmethylideneamino)acetamide
CID 4922186
2-(2-bromo-4-tert-butylphenoxy)-N-[(2-ethoxyphenyl)methylideneamino]acetamide
CID 4922199
2-(2-fluorophenoxy)-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 2594807

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-tert-butylphenoxy)-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide?
The IUPAC name of 2-(2-bromo-4-tert-butylphenoxy)-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide (CID 4922143) is 2-(2-bromo-4-tert-butylphenoxy)-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2-bromo-4-tert-butylphenoxy)-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(2-bromo-4-tert-butylphenoxy)-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide is Cc1ccsc1C=NNC(=O)COc1ccc(C(C)(C)C)cc1Br.
What is the InChIKey of 2-(2-bromo-4-tert-butylphenoxy)-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide?
The InChIKey is VJGLMQPNUPJJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O2S/c1-12-7-8-24-16(12)10-20-21-17(22)11-23-15-6-5-13(9-14(15)19)18(2,3)4/h5-10H,11H2,1-4H3,(H,21,22).
What are the key properties of 2-(2-bromo-4-tert-butylphenoxy)-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide?
2-(2-bromo-4-tert-butylphenoxy)-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide has a molecular weight of 409.35 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-tert-butylphenoxy)-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide is sourced from PubChem (CID 4922143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).