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

C13H16BrClFN3S — CID 120903083

IUPAC5-[[(5-bromo-2-fluorophenyl)methyl-ethylamino]methyl]-1,3-thiazol-2-amine;hydrochloride
SMILESCCN(Cc1cnc(N)s1)Cc1cc(Br)ccc1F.Cl
InChIInChI=1S/C13H15BrFN3S.ClH/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);1H
InChIKeyJOSPCCJFSSPDKF-UHFFFAOYSA-N
MW380.71 g/mol
LogP4.07
Rot. Bonds5

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

5-[[(5-bromo-2-fluorophenyl)methyl-ethylamino]methyl]-1,3-thiazol-2-amine;hydrochloride (PubChem CID 120903083) has the molecular formula C13H16BrClFN3S and a molecular weight of 380.71 g/mol. Its IUPAC name is 5-[[(5-bromo-2-fluorophenyl)methyl-ethylamino]methyl]-1,3-thiazol-2-amine;hydrochloride.

Molecular Properties

Compound Name5-[[(5-bromo-2-fluorophenyl)methyl-ethylamino]methyl]-1,3-thiazol-2-amine;hydrochloride
PubChem CID120903083
Molecular FormulaC13H16BrClFN3S
Molecular Weight380.71 g/mol
Exact Mass378.99
IUPAC Name5-[[(5-bromo-2-fluorophenyl)methyl-ethylamino]methyl]-1,3-thiazol-2-amine;hydrochloride
SMILESCCN(Cc1cnc(N)s1)Cc1cc(Br)ccc1F.Cl
InChIInChI=1S/C13H15BrFN3S.ClH/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);1H
InChIKeyJOSPCCJFSSPDKF-UHFFFAOYSA-N
XLogP4.07
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.71
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-Bromobenzyl)-1,3-thiazol-2-amine
CID 727750
5-((3-Bromophenyl)methyl)-1,3-thiazol-2-amine
CID 16228106
5-(4-Bromophenyl)thiazol-2-amine
CID 425826
5-[(2-Bromophenyl)methyl]-1,3-thiazol-2-amine
CID 16769823
5-(4-bromophenyl)-1,3-thiazol-2-amine Hydrobromide
CID 2803007
5-(3-Bromophenyl)-2-thiazolamine
CID 53416461
N'-[5-(4-bromophenyl)-1,3-thiazol-2-yl]-N,N-diethylmethanimidamide
CID 9621669
N-[(4-fluorophenyl)methyl]-5-methyl-1,3-thiazol-2-amine
CID 82677404
5-[(2-Fluorophenyl)-pyrrolidin-1-ylmethyl]-1,3-thiazol-2-amine
CID 88927634
5-[(4-Bromo-2-fluorophenyl)methyl]-1,3-thiazol-2-amine
CID 16769782
5-[(2-Bromo-4,6-difluorophenyl)methyl]-1,3-thiazol-2-amine
CID 16778530
5-[(2-Bromo-4-fluorophenyl)methyl]-1,3-thiazol-2-amine
CID 43173541

Frequently Asked Questions

What is the IUPAC name of 5-[[(5-bromo-2-fluorophenyl)methyl-ethylamino]methyl]-1,3-thiazol-2-amine;hydrochloride?
The IUPAC name of 5-[[(5-bromo-2-fluorophenyl)methyl-ethylamino]methyl]-1,3-thiazol-2-amine;hydrochloride (CID 120903083) is 5-[[(5-bromo-2-fluorophenyl)methyl-ethylamino]methyl]-1,3-thiazol-2-amine;hydrochloride.
What is the SMILES notation for 5-[[(5-bromo-2-fluorophenyl)methyl-ethylamino]methyl]-1,3-thiazol-2-amine;hydrochloride?
The canonical SMILES for 5-[[(5-bromo-2-fluorophenyl)methyl-ethylamino]methyl]-1,3-thiazol-2-amine;hydrochloride is CCN(Cc1cnc(N)s1)Cc1cc(Br)ccc1F.Cl.
What is the InChIKey of 5-[[(5-bromo-2-fluorophenyl)methyl-ethylamino]methyl]-1,3-thiazol-2-amine;hydrochloride?
The InChIKey is JOSPCCJFSSPDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3S.ClH/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);1H.
What are the key properties of 5-[[(5-bromo-2-fluorophenyl)methyl-ethylamino]methyl]-1,3-thiazol-2-amine;hydrochloride?
5-[[(5-bromo-2-fluorophenyl)methyl-ethylamino]methyl]-1,3-thiazol-2-amine;hydrochloride has a molecular weight of 380.71 g/mol, XLogP of 4.07, 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;hydrochloride is sourced from PubChem (CID 120903083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).