N-[(3-bromo-4-fluoro-2,6-dimethylphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine

C13H13BrFN3S — CID 168619430

IUPACN-[(3-bromo-4-fluoro-2,6-dimethylphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
SMILESCc1csc(NN=Cc2c(C)cc(F)c(Br)c2C)n1
InChIInChI=1S/C13H13BrFN3S/c1-7-4-11(15)12(14)9(3)10(7)5-16-18-13-17-8(2)6-19-13/h4-6H,1-3H3,(H,17,18)
InChIKeyVPUQNRXGXJSMER-UHFFFAOYSA-N
MW342.24 g/mol
LogP4.42
Rot. Bonds3

About N-[(3-bromo-4-fluoro-2,6-dimethylphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine

N-[(3-bromo-4-fluoro-2,6-dimethylphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine (PubChem CID 168619430) has the molecular formula C13H13BrFN3S and a molecular weight of 342.24 g/mol. Its IUPAC name is N-[(3-bromo-4-fluoro-2,6-dimethylphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-fluoro-2,6-dimethylphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
PubChem CID168619430
Molecular FormulaC13H13BrFN3S
Molecular Weight342.24 g/mol
Exact Mass341.00
IUPAC NameN-[(3-bromo-4-fluoro-2,6-dimethylphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
SMILESCc1csc(NN=Cc2c(C)cc(F)c(Br)c2C)n1
InChIInChI=1S/C13H13BrFN3S/c1-7-4-11(15)12(14)9(3)10(7)5-16-18-13-17-8(2)6-19-13/h4-6H,1-3H3,(H,17,18)
InChIKeyVPUQNRXGXJSMER-UHFFFAOYSA-N
XLogP4.42
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 54.42
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

N-[(2-bromo-4-fluoro-5-methylphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618021
N-[(2-bromo-3-fluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168616988
N-[(4-fluoro-3,5-dimethylphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618351
N-[(6-chloro-2,3-difluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617069
N-[(3,6-dichloro-2-fluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617104
N-[[4-(difluoromethyl)-2,5-difluorophenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619252
3-fluoro-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzonitrile
CID 168619710
N-[(5,7-difluoroquinolin-6-yl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618071
N-[(4-bromo-3-chloro-2-fluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619608
4-methyl-N-[(2,3,6-trichlorophenyl)methylideneamino]-1,3-thiazol-2-amine
CID 2787296
2,4-dibromo-6-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 2791064
N-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617098

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluoro-2,6-dimethylphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The IUPAC name of N-[(3-bromo-4-fluoro-2,6-dimethylphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine (CID 168619430) is N-[(3-bromo-4-fluoro-2,6-dimethylphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(3-bromo-4-fluoro-2,6-dimethylphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[(3-bromo-4-fluoro-2,6-dimethylphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine is Cc1csc(NN=Cc2c(C)cc(F)c(Br)c2C)n1.
What is the InChIKey of N-[(3-bromo-4-fluoro-2,6-dimethylphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The InChIKey is VPUQNRXGXJSMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3S/c1-7-4-11(15)12(14)9(3)10(7)5-16-18-13-17-8(2)6-19-13/h4-6H,1-3H3,(H,17,18).
What are the key properties of N-[(3-bromo-4-fluoro-2,6-dimethylphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine?
N-[(3-bromo-4-fluoro-2,6-dimethylphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine has a molecular weight of 342.24 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluoro-2,6-dimethylphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168619430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).