4-bromo-3,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)aniline

C12H13BrN2S — CID 103579715

IUPAC4-bromo-3,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)aniline
SMILESCc1cc(NCc2nccs2)cc(C)c1Br
InChIInChI=1S/C12H13BrN2S/c1-8-5-10(6-9(2)12(8)13)15-7-11-14-3-4-16-11/h3-6,15H,7H2,1-2H3
InChIKeyLQXDKPKJQUPASX-UHFFFAOYSA-N
MW297.22 g/mol
LogP4.13
Rot. Bonds3

About 4-bromo-3,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)aniline

4-bromo-3,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)aniline (PubChem CID 103579715) has the molecular formula C12H13BrN2S and a molecular weight of 297.22 g/mol. Its IUPAC name is 4-bromo-3,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-bromo-3,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)aniline
PubChem CID103579715
Molecular FormulaC12H13BrN2S
Molecular Weight297.22 g/mol
Exact Mass296.00
IUPAC Name4-bromo-3,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)aniline
SMILESCc1cc(NCc2nccs2)cc(C)c1Br
InChIInChI=1S/C12H13BrN2S/c1-8-5-10(6-9(2)12(8)13)15-7-11-14-3-4-16-11/h3-6,15H,7H2,1-2H3
InChIKeyLQXDKPKJQUPASX-UHFFFAOYSA-N
XLogP4.13
TPSA24.92 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 ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-N-(1,3-thiazol-2-ylmethyl)benzene-1,4-diamine
CID 61283842
5-methyl-N-(1,3-thiazol-2-ylmethyl)pyridin-3-amine
CID 103823906
5-bromo-2-methyl-N-(1,3-thiazol-2-ylmethyl)aniline
CID 63657020
3-bromo-4-methyl-2-N-(1,3-thiazol-2-ylmethyl)pyridine-2,5-diamine
CID 104506499
4,6-dimethyl-N-(1,3-thiazol-2-ylmethyl)pyrimidin-2-amine
CID 61283291
N-(1,3-thiazol-2-ylmethyl)pyridin-4-amine
CID 61285050
2,6-dimethyl-N-(1,3-thiazol-2-ylmethyl)aniline
CID 79017119
3-methyl-4-(tetrazol-1-yl)-N-(1,3-thiazol-2-ylmethyl)aniline
CID 63655002
5-(aminomethyl)-2-bromo-3-methyl-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 114364644
N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-3,5-dimethylaniline
CID 107573635
2,5-dibromo-N-(1,3-thiazol-2-ylmethyl)aniline
CID 63656219
4-bromo-3-methyl-5-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid
CID 114362175

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)aniline?
The IUPAC name of 4-bromo-3,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)aniline (CID 103579715) is 4-bromo-3,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)aniline.
What is the SMILES notation for 4-bromo-3,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)aniline?
The canonical SMILES for 4-bromo-3,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)aniline is Cc1cc(NCc2nccs2)cc(C)c1Br.
What is the InChIKey of 4-bromo-3,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)aniline?
The InChIKey is LQXDKPKJQUPASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2S/c1-8-5-10(6-9(2)12(8)13)15-7-11-14-3-4-16-11/h3-6,15H,7H2,1-2H3.
What are the key properties of 4-bromo-3,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)aniline?
4-bromo-3,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)aniline has a molecular weight of 297.22 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)aniline is sourced from PubChem (CID 103579715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).