N-[(4-bromophenyl)methylideneamino]-2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]acetamide

C18H19BrN2O2S — CID 2836773

IUPACN-[(4-bromophenyl)methylideneamino]-2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]acetamide
SMILESCc1cc(CSCC(=O)NN=Cc2ccc(Br)cc2)cc(C)c1O
InChIInChI=1S/C18H19BrN2O2S/c1-12-7-15(8-13(2)18(12)23)10-24-11-17(22)21-20-9-14-3-5-16(19)6-4-14/h3-9,23H,10-11H2,1-2H3,(H,21,22)
InChIKeyAUNGWSUIBKBUFX-UHFFFAOYSA-N
MW407.33 g/mol
LogP4.16
Rot. Bonds6

About N-[(4-bromophenyl)methylideneamino]-2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]acetamide

N-[(4-bromophenyl)methylideneamino]-2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]acetamide (PubChem CID 2836773) has the molecular formula C18H19BrN2O2S and a molecular weight of 407.33 g/mol. Its IUPAC name is N-[(4-bromophenyl)methylideneamino]-2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methylideneamino]-2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]acetamide
PubChem CID2836773
Molecular FormulaC18H19BrN2O2S
Molecular Weight407.33 g/mol
Exact Mass406.04
IUPAC NameN-[(4-bromophenyl)methylideneamino]-2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]acetamide
SMILESCc1cc(CSCC(=O)NN=Cc2ccc(Br)cc2)cc(C)c1O
InChIInChI=1S/C18H19BrN2O2S/c1-12-7-15(8-13(2)18(12)23)10-24-11-17(22)21-20-9-14-3-5-16(19)6-4-14/h3-9,23H,10-11H2,1-2H3,(H,21,22)
InChIKeyAUNGWSUIBKBUFX-UHFFFAOYSA-N
XLogP4.16
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 54.16
H-Bond Donors ≤ 52
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-benzylsulfanyl-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 94849963
N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
CID 94838596
2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(Z)-(4-phenoxyphenyl)methylideneamino]acetamide
CID 92663638
2-(4-bromophenoxy)-N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]acetamide
CID 135719912
2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 137172339
2-[(3-bromophenyl)methylsulfanyl]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 137077950
N-[(Z)-benzylideneamino]-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 5393530
N-[(4-bromophenyl)methylideneamino]-2-(2,4-dimethylanilino)acetamide
CID 4630248
2-[(3-bromophenyl)methylsulfanyl]-N-[(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 2261303
N-[(4-fluorophenyl)methylideneamino]-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 758345
N,N'-bis[(4-bromophenyl)methylideneamino]heptanediamide
CID 3539768
N-[(E)-(4-bromophenyl)methylideneamino]-2-(4-ethylphenyl)acetamide
CID 126368486

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methylideneamino]-2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[(4-bromophenyl)methylideneamino]-2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]acetamide (CID 2836773) is N-[(4-bromophenyl)methylideneamino]-2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[(4-bromophenyl)methylideneamino]-2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[(4-bromophenyl)methylideneamino]-2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]acetamide is Cc1cc(CSCC(=O)NN=Cc2ccc(Br)cc2)cc(C)c1O.
What is the InChIKey of N-[(4-bromophenyl)methylideneamino]-2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]acetamide?
The InChIKey is AUNGWSUIBKBUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O2S/c1-12-7-15(8-13(2)18(12)23)10-24-11-17(22)21-20-9-14-3-5-16(19)6-4-14/h3-9,23H,10-11H2,1-2H3,(H,21,22).
What are the key properties of N-[(4-bromophenyl)methylideneamino]-2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]acetamide?
N-[(4-bromophenyl)methylideneamino]-2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]acetamide has a molecular weight of 407.33 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methylideneamino]-2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 2836773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).