N-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide

C17H19BrN4O2S — CID 126235669

IUPACN-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCCOc1ccc(Br)cc1/C=N\NC(=O)CSc1nc(C)cc(C)n1
InChIInChI=1S/C17H19BrN4O2S/c1-4-24-15-6-5-14(18)8-13(15)9-19-22-16(23)10-25-17-20-11(2)7-12(3)21-17/h5-9H,4,10H2,1-3H3,(H,22,23)/b19-9-
InChIKeyPPECEOOMPAAVDG-OCKHKDLRSA-N
MW423.34 g/mol
LogP3.50
Rot. Bonds7

About N-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide

N-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 126235669) has the molecular formula C17H19BrN4O2S and a molecular weight of 423.34 g/mol. Its IUPAC name is N-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
PubChem CID126235669
Molecular FormulaC17H19BrN4O2S
Molecular Weight423.34 g/mol
Exact Mass422.04
IUPAC NameN-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCCOc1ccc(Br)cc1/C=N\NC(=O)CSc1nc(C)cc(C)n1
InChIInChI=1S/C17H19BrN4O2S/c1-4-24-15-6-5-14(18)8-13(15)9-19-22-16(23)10-25-17-20-11(2)7-12(3)21-17/h5-9H,4,10H2,1-3H3,(H,22,23)/b19-9-
InChIKeyPPECEOOMPAAVDG-OCKHKDLRSA-N
XLogP3.50
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 137122737
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide
CID 135841786
N-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 126243474
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 6187752
N-[(Z)-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 126246379
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3407964
N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-4-(2-bromo-4-methylphenoxy)butanamide
CID 19208092
N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133143803
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 6866780
N'-[(5-bromo-2-ethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide
CID 3969618
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135648904
N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 136661274

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide (CID 126235669) is N-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide is CCOc1ccc(Br)cc1/C=N\NC(=O)CSc1nc(C)cc(C)n1.
What is the InChIKey of N-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is PPECEOOMPAAVDG-OCKHKDLRSA-N. The full InChI is InChI=1S/C17H19BrN4O2S/c1-4-24-15-6-5-14(18)8-13(15)9-19-22-16(23)10-25-17-20-11(2)7-12(3)21-17/h5-9H,4,10H2,1-3H3,(H,22,23)/b19-9-.
What are the key properties of N-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
N-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 423.34 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 126235669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).