(1S)-1-(3-bromophenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine

C12H13BrN2S — CID 81380969

IUPAC(1S)-1-(3-bromophenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine
SMILESC[C@H](NCc1nccs1)c1cccc(Br)c1
InChIInChI=1S/C12H13BrN2S/c1-9(10-3-2-4-11(13)7-10)15-8-12-14-5-6-16-12/h2-7,9,15H,8H2,1H3/t9-/m0/s1
InChIKeyCHGAFBGKAJDTJW-VIFPVBQESA-N
MW297.22 g/mol
LogP3.76
Rot. Bonds4

About (1S)-1-(3-bromophenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine

(1S)-1-(3-bromophenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine (PubChem CID 81380969) has the molecular formula C12H13BrN2S and a molecular weight of 297.22 g/mol. Its IUPAC name is (1S)-1-(3-bromophenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(3-bromophenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine
PubChem CID81380969
Molecular FormulaC12H13BrN2S
Molecular Weight297.22 g/mol
Exact Mass296.00
IUPAC Name(1S)-1-(3-bromophenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine
SMILESC[C@H](NCc1nccs1)c1cccc(Br)c1
InChIInChI=1S/C12H13BrN2S/c1-9(10-3-2-4-11(13)7-10)15-8-12-14-5-6-16-12/h2-7,9,15H,8H2,1H3/t9-/m0/s1
InChIKeyCHGAFBGKAJDTJW-VIFPVBQESA-N
XLogP3.76
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(3-fluorophenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 81369918
(1R)-1-(3-bromophenyl)-N-[(3-bromothiophen-2-yl)methyl]ethanamine
CID 81382475
1-(3-bromophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]ethanamine
CID 113247038
1-(3-bromophenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 43426705
(1S)-1-pyridin-4-yl-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 81406357
1-(4-propan-2-ylphenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 61285618
1-(3-bromophenyl)-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]ethanamine
CID 43433745
5-[1-(1,3-thiazol-2-ylmethylamino)ethyl]benzene-1,3-diol
CID 107706299
1-(4-fluorophenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 61284818
(1S)-1-(4-chlorophenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 81353359
1-(3-bromothiophen-2-yl)-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 61284444
(1R)-1-(3-bromophenyl)-N-[(5-bromo-2-pyridinyl)methyl]ethanamine
CID 81381332

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromophenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine?
The IUPAC name of (1S)-1-(3-bromophenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine (CID 81380969) is (1S)-1-(3-bromophenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine.
What is the SMILES notation for (1S)-1-(3-bromophenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine?
The canonical SMILES for (1S)-1-(3-bromophenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine is C[C@H](NCc1nccs1)c1cccc(Br)c1.
What is the InChIKey of (1S)-1-(3-bromophenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine?
The InChIKey is CHGAFBGKAJDTJW-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13BrN2S/c1-9(10-3-2-4-11(13)7-10)15-8-12-14-5-6-16-12/h2-7,9,15H,8H2,1H3/t9-/m0/s1.
What are the key properties of (1S)-1-(3-bromophenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine?
(1S)-1-(3-bromophenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine has a molecular weight of 297.22 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-bromophenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine is sourced from PubChem (CID 81380969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).