5-[[(5-bromo-2-fluorophenyl)methyl-ethylamino]methyl]-1,3-thiazol-2-amine

C13H15BrFN3S — CID 120903084

IUPAC5-[[(5-bromo-2-fluorophenyl)methyl-ethylamino]methyl]-1,3-thiazol-2-amine
SMILESCCN(Cc1cnc(N)s1)Cc1cc(Br)ccc1F
InChIInChI=1S/C13H15BrFN3S/c1-2-18(8-11-6-17-13(16)19-11)7-9-5-10(14)3-4-12(9)15/h3-6H,2,7-8H2,1H3,(H2,16,17)
InChIKeyYJYRHWMTDDELQI-UHFFFAOYSA-N
MW344.25 g/mol
LogP3.65
Rot. Bonds5

About 5-[[(5-bromo-2-fluorophenyl)methyl-ethylamino]methyl]-1,3-thiazol-2-amine

5-[[(5-bromo-2-fluorophenyl)methyl-ethylamino]methyl]-1,3-thiazol-2-amine (PubChem CID 120903084) has the molecular formula C13H15BrFN3S and a molecular weight of 344.25 g/mol. Its IUPAC name is 5-[[(5-bromo-2-fluorophenyl)methyl-ethylamino]methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[[(5-bromo-2-fluorophenyl)methyl-ethylamino]methyl]-1,3-thiazol-2-amine
PubChem CID120903084
Molecular FormulaC13H15BrFN3S
Molecular Weight344.25 g/mol
Exact Mass343.02
IUPAC Name5-[[(5-bromo-2-fluorophenyl)methyl-ethylamino]methyl]-1,3-thiazol-2-amine
SMILESCCN(Cc1cnc(N)s1)Cc1cc(Br)ccc1F
InChIInChI=1S/C13H15BrFN3S/c1-2-18(8-11-6-17-13(16)19-11)7-9-5-10(14)3-4-12(9)15/h3-6H,2,7-8H2,1H3,(H2,16,17)
InChIKeyYJYRHWMTDDELQI-UHFFFAOYSA-N
XLogP3.65
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(5-bromo-2-fluorophenyl)methyl-ethylamino]methyl]-1,3-thiazol-2-amine?
The IUPAC name of 5-[[(5-bromo-2-fluorophenyl)methyl-ethylamino]methyl]-1,3-thiazol-2-amine (CID 120903084) is 5-[[(5-bromo-2-fluorophenyl)methyl-ethylamino]methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[[(5-bromo-2-fluorophenyl)methyl-ethylamino]methyl]-1,3-thiazol-2-amine?
The canonical SMILES for 5-[[(5-bromo-2-fluorophenyl)methyl-ethylamino]methyl]-1,3-thiazol-2-amine is CCN(Cc1cnc(N)s1)Cc1cc(Br)ccc1F.
What is the InChIKey of 5-[[(5-bromo-2-fluorophenyl)methyl-ethylamino]methyl]-1,3-thiazol-2-amine?
The InChIKey is YJYRHWMTDDELQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3S/c1-2-18(8-11-6-17-13(16)19-11)7-9-5-10(14)3-4-12(9)15/h3-6H,2,7-8H2,1H3,(H2,16,17).
What are the key properties of 5-[[(5-bromo-2-fluorophenyl)methyl-ethylamino]methyl]-1,3-thiazol-2-amine?
5-[[(5-bromo-2-fluorophenyl)methyl-ethylamino]methyl]-1,3-thiazol-2-amine has a molecular weight of 344.25 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5-bromo-2-fluorophenyl)methyl-ethylamino]methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 120903084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).