1-[2-[(4-bromophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]ethanamine

C12H13BrN2S2 — CID 66056314

IUPAC1-[2-[(4-bromophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]ethanamine
SMILESCC(N)c1cnc(CSc2ccc(Br)cc2)s1
InChIInChI=1S/C12H13BrN2S2/c1-8(14)11-6-15-12(17-11)7-16-10-4-2-9(13)3-5-10/h2-6,8H,7,14H2,1H3
InChIKeyPLJWNTDJABHWOH-UHFFFAOYSA-N
MW329.29 g/mol
LogP4.22
Rot. Bonds4

About 1-[2-[(4-bromophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]ethanamine

1-[2-[(4-bromophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]ethanamine (PubChem CID 66056314) has the molecular formula C12H13BrN2S2 and a molecular weight of 329.29 g/mol. Its IUPAC name is 1-[2-[(4-bromophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]ethanamine.

Molecular Properties

Compound Name1-[2-[(4-bromophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]ethanamine
PubChem CID66056314
Molecular FormulaC12H13BrN2S2
Molecular Weight329.29 g/mol
Exact Mass327.97
IUPAC Name1-[2-[(4-bromophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]ethanamine
SMILESCC(N)c1cnc(CSc2ccc(Br)cc2)s1
InChIInChI=1S/C12H13BrN2S2/c1-8(14)11-6-15-12(17-11)7-16-10-4-2-9(13)3-5-10/h2-6,8H,7,14H2,1H3
InChIKeyPLJWNTDJABHWOH-UHFFFAOYSA-N
XLogP4.22
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(4-bromophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]ethanol
CID 66055524
1-[2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]ethanamine
CID 66071693
1-[2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]ethanamine
CID 62693439
1-[2-[(2-bromophenyl)methyl]-1,3-thiazol-5-yl]ethanamine
CID 62830366
(1S)-1-(2-bromo-1,3-thiazol-5-yl)ethanamine
CID 96955798
1-[2-(3-methylbutyl)-1,3-thiazol-5-yl]ethanamine
CID 62653547
[2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazol-5-yl]methanamine
CID 66064438
(2S)-1-(4-bromophenyl)sulfanylpropan-2-amine
CID 95457418
1-[2-[(4-bromophenyl)sulfanylmethyl]pyrimidin-5-yl]butan-2-amine
CID 66055534
1-[2-[(4-bromophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]-N-ethylethanamine
CID 66055519
5-bromo-2-[(4-bromophenyl)sulfanylmethyl]pyridine
CID 115622309
1-(4-bromophenyl)sulfanyl-3-methylbutan-2-amine
CID 66054298

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-bromophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]ethanamine?
The IUPAC name of 1-[2-[(4-bromophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]ethanamine (CID 66056314) is 1-[2-[(4-bromophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]ethanamine.
What is the SMILES notation for 1-[2-[(4-bromophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]ethanamine?
The canonical SMILES for 1-[2-[(4-bromophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]ethanamine is CC(N)c1cnc(CSc2ccc(Br)cc2)s1.
What is the InChIKey of 1-[2-[(4-bromophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]ethanamine?
The InChIKey is PLJWNTDJABHWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2S2/c1-8(14)11-6-15-12(17-11)7-16-10-4-2-9(13)3-5-10/h2-6,8H,7,14H2,1H3.
What are the key properties of 1-[2-[(4-bromophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]ethanamine?
1-[2-[(4-bromophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]ethanamine has a molecular weight of 329.29 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-bromophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]ethanamine is sourced from PubChem (CID 66056314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).