[5-bromo-2-(4-butan-2-ylphenyl)-1,3-thiazol-4-yl]methanamine

C14H17BrN2S — CID 116868255

IUPAC[5-bromo-2-(4-butan-2-ylphenyl)-1,3-thiazol-4-yl]methanamine
SMILESCCC(C)c1ccc(-c2nc(CN)c(Br)s2)cc1
InChIInChI=1S/C14H17BrN2S/c1-3-9(2)10-4-6-11(7-5-10)14-17-12(8-16)13(15)18-14/h4-7,9H,3,8,16H2,1-2H3
InChIKeyDBPQAVXLQYZBDV-UHFFFAOYSA-N
MW325.28 g/mol
LogP4.54
Rot. Bonds4

About [5-bromo-2-(4-butan-2-ylphenyl)-1,3-thiazol-4-yl]methanamine

[5-bromo-2-(4-butan-2-ylphenyl)-1,3-thiazol-4-yl]methanamine (PubChem CID 116868255) has the molecular formula C14H17BrN2S and a molecular weight of 325.28 g/mol. Its IUPAC name is [5-bromo-2-(4-butan-2-ylphenyl)-1,3-thiazol-4-yl]methanamine.

Molecular Properties

Compound Name[5-bromo-2-(4-butan-2-ylphenyl)-1,3-thiazol-4-yl]methanamine
PubChem CID116868255
Molecular FormulaC14H17BrN2S
Molecular Weight325.28 g/mol
Exact Mass324.03
IUPAC Name[5-bromo-2-(4-butan-2-ylphenyl)-1,3-thiazol-4-yl]methanamine
SMILESCCC(C)c1ccc(-c2nc(CN)c(Br)s2)cc1
InChIInChI=1S/C14H17BrN2S/c1-3-9(2)10-4-6-11(7-5-10)14-17-12(8-16)13(15)18-14/h4-7,9H,3,8,16H2,1-2H3
InChIKeyDBPQAVXLQYZBDV-UHFFFAOYSA-N
XLogP4.54
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-(4-butan-2-ylphenyl)-1,3-thiazol-4-yl]methanamine?
The IUPAC name of [5-bromo-2-(4-butan-2-ylphenyl)-1,3-thiazol-4-yl]methanamine (CID 116868255) is [5-bromo-2-(4-butan-2-ylphenyl)-1,3-thiazol-4-yl]methanamine.
What is the SMILES notation for [5-bromo-2-(4-butan-2-ylphenyl)-1,3-thiazol-4-yl]methanamine?
The canonical SMILES for [5-bromo-2-(4-butan-2-ylphenyl)-1,3-thiazol-4-yl]methanamine is CCC(C)c1ccc(-c2nc(CN)c(Br)s2)cc1.
What is the InChIKey of [5-bromo-2-(4-butan-2-ylphenyl)-1,3-thiazol-4-yl]methanamine?
The InChIKey is DBPQAVXLQYZBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2S/c1-3-9(2)10-4-6-11(7-5-10)14-17-12(8-16)13(15)18-14/h4-7,9H,3,8,16H2,1-2H3.
What are the key properties of [5-bromo-2-(4-butan-2-ylphenyl)-1,3-thiazol-4-yl]methanamine?
[5-bromo-2-(4-butan-2-ylphenyl)-1,3-thiazol-4-yl]methanamine has a molecular weight of 325.28 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-(4-butan-2-ylphenyl)-1,3-thiazol-4-yl]methanamine is sourced from PubChem (CID 116868255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).