1-[2-(4-bromophenyl)-1,3-thiazol-5-yl]propan-2-amine

C12H13BrN2S — CID 115091945

IUPAC1-[2-(4-bromophenyl)-1,3-thiazol-5-yl]propan-2-amine
SMILESCC(N)Cc1cnc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C12H13BrN2S/c1-8(14)6-11-7-15-12(16-11)9-2-4-10(13)5-3-9/h2-5,7-8H,6,14H2,1H3
InChIKeyMSQXRIRJHZTIEG-UHFFFAOYSA-N
MW297.22 g/mol
LogP3.46
Rot. Bonds3

About 1-[2-(4-bromophenyl)-1,3-thiazol-5-yl]propan-2-amine

1-[2-(4-bromophenyl)-1,3-thiazol-5-yl]propan-2-amine (PubChem CID 115091945) has the molecular formula C12H13BrN2S and a molecular weight of 297.22 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)-1,3-thiazol-5-yl]propan-2-amine.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)-1,3-thiazol-5-yl]propan-2-amine
PubChem CID115091945
Molecular FormulaC12H13BrN2S
Molecular Weight297.22 g/mol
Exact Mass296.00
IUPAC Name1-[2-(4-bromophenyl)-1,3-thiazol-5-yl]propan-2-amine
SMILESCC(N)Cc1cnc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C12H13BrN2S/c1-8(14)6-11-7-15-12(16-11)9-2-4-10(13)5-3-9/h2-5,7-8H,6,14H2,1H3
InChIKeyMSQXRIRJHZTIEG-UHFFFAOYSA-N
XLogP3.46
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)-1,3-thiazol-5-yl]propan-2-amine?
The IUPAC name of 1-[2-(4-bromophenyl)-1,3-thiazol-5-yl]propan-2-amine (CID 115091945) is 1-[2-(4-bromophenyl)-1,3-thiazol-5-yl]propan-2-amine.
What is the SMILES notation for 1-[2-(4-bromophenyl)-1,3-thiazol-5-yl]propan-2-amine?
The canonical SMILES for 1-[2-(4-bromophenyl)-1,3-thiazol-5-yl]propan-2-amine is CC(N)Cc1cnc(-c2ccc(Br)cc2)s1.
What is the InChIKey of 1-[2-(4-bromophenyl)-1,3-thiazol-5-yl]propan-2-amine?
The InChIKey is MSQXRIRJHZTIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2S/c1-8(14)6-11-7-15-12(16-11)9-2-4-10(13)5-3-9/h2-5,7-8H,6,14H2,1H3.
What are the key properties of 1-[2-(4-bromophenyl)-1,3-thiazol-5-yl]propan-2-amine?
1-[2-(4-bromophenyl)-1,3-thiazol-5-yl]propan-2-amine has a molecular weight of 297.22 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)-1,3-thiazol-5-yl]propan-2-amine is sourced from PubChem (CID 115091945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).