N-[1-(5-bromo-2-fluorophenyl)-2-(3,5-dimethylphenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine

C19H20BrFN2S — CID 59223262

IUPACN-[1-(5-bromo-2-fluorophenyl)-2-(3,5-dimethylphenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine
SMILESCc1cc(C)cc(CC(NC2=NCCS2)c2cc(Br)ccc2F)c1
InChIInChI=1S/C19H20BrFN2S/c1-12-7-13(2)9-14(8-12)10-18(23-19-22-5-6-24-19)16-11-15(20)3-4-17(16)21/h3-4,7-9,11,18H,5-6,10H2,1-2H3,(H,22,23)
InChIKeyPBHNLRKQKRAMEX-UHFFFAOYSA-N
MW407.35 g/mol
LogP5.18
Rot. Bonds4

About N-[1-(5-bromo-2-fluorophenyl)-2-(3,5-dimethylphenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine

N-[1-(5-bromo-2-fluorophenyl)-2-(3,5-dimethylphenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine (PubChem CID 59223262) has the molecular formula C19H20BrFN2S and a molecular weight of 407.35 g/mol. Its IUPAC name is N-[1-(5-bromo-2-fluorophenyl)-2-(3,5-dimethylphenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[1-(5-bromo-2-fluorophenyl)-2-(3,5-dimethylphenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine
PubChem CID59223262
Molecular FormulaC19H20BrFN2S
Molecular Weight407.35 g/mol
Exact Mass406.05
IUPAC NameN-[1-(5-bromo-2-fluorophenyl)-2-(3,5-dimethylphenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine
SMILESCc1cc(C)cc(CC(NC2=NCCS2)c2cc(Br)ccc2F)c1
InChIInChI=1S/C19H20BrFN2S/c1-12-7-13(2)9-14(8-12)10-18(23-19-22-5-6-24-19)16-11-15(20)3-4-17(16)21/h3-4,7-9,11,18H,5-6,10H2,1-2H3,(H,22,23)
InChIKeyPBHNLRKQKRAMEX-UHFFFAOYSA-N
XLogP5.18
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.35
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromo-2-fluorophenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 50913560
N-[(2-bromo-5-fluorophenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 50913562
N-[(5-bromo-2-fluorophenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 50913563
N-[(3-bromo-2-fluoro-5-methylphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 50913703
N-[2-(3,5-dimethylphenyl)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 59223257
N-[1-(5-fluoro-2-methylphenyl)-2-(3-methylphenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 59223261
N-[1-(2,5-difluorophenyl)-2-(3,5-dimethylphenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 59223267
N-[2-(3,5-dimethylphenyl)-1-(2-fluoro-5-methylphenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 59223268
N-[2-(3,5-dimethylphenyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 59223269
N-[2-(3,5-dimethylphenyl)-1-(5-fluoro-2-methylphenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 59223274
N-[1-(2-bromo-5-fluorophenyl)-2-(3,5-dimethylphenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 59223280
N-[1-(2-fluoro-5-methylphenyl)-2-(3-methylphenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 59223285

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromo-2-fluorophenyl)-2-(3,5-dimethylphenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine?
The IUPAC name of N-[1-(5-bromo-2-fluorophenyl)-2-(3,5-dimethylphenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine (CID 59223262) is N-[1-(5-bromo-2-fluorophenyl)-2-(3,5-dimethylphenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine.
What is the SMILES notation for N-[1-(5-bromo-2-fluorophenyl)-2-(3,5-dimethylphenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine?
The canonical SMILES for N-[1-(5-bromo-2-fluorophenyl)-2-(3,5-dimethylphenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine is Cc1cc(C)cc(CC(NC2=NCCS2)c2cc(Br)ccc2F)c1.
What is the InChIKey of N-[1-(5-bromo-2-fluorophenyl)-2-(3,5-dimethylphenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine?
The InChIKey is PBHNLRKQKRAMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrFN2S/c1-12-7-13(2)9-14(8-12)10-18(23-19-22-5-6-24-19)16-11-15(20)3-4-17(16)21/h3-4,7-9,11,18H,5-6,10H2,1-2H3,(H,22,23).
What are the key properties of N-[1-(5-bromo-2-fluorophenyl)-2-(3,5-dimethylphenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine?
N-[1-(5-bromo-2-fluorophenyl)-2-(3,5-dimethylphenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine has a molecular weight of 407.35 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromo-2-fluorophenyl)-2-(3,5-dimethylphenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine is sourced from PubChem (CID 59223262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).