N-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine

C17H22BrN3O2S — CID 168618778

IUPACN-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
SMILESCCCCOc1c(Br)cc(C=NNc2nc(C)cs2)cc1OCC
InChIInChI=1S/C17H22BrN3O2S/c1-4-6-7-23-16-14(18)8-13(9-15(16)22-5-2)10-19-21-17-20-12(3)11-24-17/h8-11H,4-7H2,1-3H3,(H,20,21)
InChIKeyWHZBEBQCGYLHFU-UHFFFAOYSA-N
MW412.35 g/mol
LogP5.24
Rot. Bonds9

About N-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine

N-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine (PubChem CID 168618778) has the molecular formula C17H22BrN3O2S and a molecular weight of 412.35 g/mol. Its IUPAC name is N-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
PubChem CID168618778
Molecular FormulaC17H22BrN3O2S
Molecular Weight412.35 g/mol
Exact Mass411.06
IUPAC NameN-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
SMILESCCCCOc1c(Br)cc(C=NNc2nc(C)cs2)cc1OCC
InChIInChI=1S/C17H22BrN3O2S/c1-4-6-7-23-16-14(18)8-13(9-15(16)22-5-2)10-19-21-17-20-12(3)11-24-17/h8-11H,4-7H2,1-3H3,(H,20,21)
InChIKeyWHZBEBQCGYLHFU-UHFFFAOYSA-N
XLogP5.24
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.35
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618411
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618406
[2-bromo-6-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] acetate
CID 168618661
N-[(2-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618803
N-[(2,3-dibromo-4,5-diethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618822
N-[(Z)-(3,5-dimethoxy-4-propoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 110536776
N-[(4-ethoxy-3,5-dimethylphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617223
2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-bromo-6-ethoxyphenoxy]acetonitrile
CID 168627518
4-methyl-N-[(4-methyl-3-pentoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 168617551
N-[(4-fluoro-3-pentoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617263
N-[(E)-(4-ethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 5348565
[2,6-dibromo-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] acetate
CID 168618658

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The IUPAC name of N-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine (CID 168618778) is N-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine is CCCCOc1c(Br)cc(C=NNc2nc(C)cs2)cc1OCC.
What is the InChIKey of N-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The InChIKey is WHZBEBQCGYLHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O2S/c1-4-6-7-23-16-14(18)8-13(9-15(16)22-5-2)10-19-21-17-20-12(3)11-24-17/h8-11H,4-7H2,1-3H3,(H,20,21).
What are the key properties of N-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine?
N-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine has a molecular weight of 412.35 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168618778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).