1-[4-(2-bromophenyl)-1,3-thiazol-2-yl]-N-methylethanamine

C12H13BrN2S — CID 3890343

IUPAC1-[4-(2-bromophenyl)-1,3-thiazol-2-yl]-N-methylethanamine
SMILESCNC(C)c1nc(-c2ccccc2Br)cs1
InChIInChI=1S/C12H13BrN2S/c1-8(14-2)12-15-11(7-16-12)9-5-3-4-6-10(9)13/h3-8,14H,1-2H3
InChIKeyMQSBTSYGIVXOHI-UHFFFAOYSA-N
MW297.22 g/mol
LogP3.85
Rot. Bonds3

About 1-[4-(2-bromophenyl)-1,3-thiazol-2-yl]-N-methylethanamine

1-[4-(2-bromophenyl)-1,3-thiazol-2-yl]-N-methylethanamine (PubChem CID 3890343) has the molecular formula C12H13BrN2S and a molecular weight of 297.22 g/mol. Its IUPAC name is 1-[4-(2-bromophenyl)-1,3-thiazol-2-yl]-N-methylethanamine.

Molecular Properties

Compound Name1-[4-(2-bromophenyl)-1,3-thiazol-2-yl]-N-methylethanamine
PubChem CID3890343
Molecular FormulaC12H13BrN2S
Molecular Weight297.22 g/mol
Exact Mass296.00
IUPAC Name1-[4-(2-bromophenyl)-1,3-thiazol-2-yl]-N-methylethanamine
SMILESCNC(C)c1nc(-c2ccccc2Br)cs1
InChIInChI=1S/C12H13BrN2S/c1-8(14-2)12-15-11(7-16-12)9-5-3-4-6-10(9)13/h3-8,14H,1-2H3
InChIKeyMQSBTSYGIVXOHI-UHFFFAOYSA-N
XLogP3.85
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 ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-bromophenyl)-1,3-thiazol-2-yl]-N-methylethanamine?
The IUPAC name of 1-[4-(2-bromophenyl)-1,3-thiazol-2-yl]-N-methylethanamine (CID 3890343) is 1-[4-(2-bromophenyl)-1,3-thiazol-2-yl]-N-methylethanamine.
What is the SMILES notation for 1-[4-(2-bromophenyl)-1,3-thiazol-2-yl]-N-methylethanamine?
The canonical SMILES for 1-[4-(2-bromophenyl)-1,3-thiazol-2-yl]-N-methylethanamine is CNC(C)c1nc(-c2ccccc2Br)cs1.
What is the InChIKey of 1-[4-(2-bromophenyl)-1,3-thiazol-2-yl]-N-methylethanamine?
The InChIKey is MQSBTSYGIVXOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2S/c1-8(14-2)12-15-11(7-16-12)9-5-3-4-6-10(9)13/h3-8,14H,1-2H3.
What are the key properties of 1-[4-(2-bromophenyl)-1,3-thiazol-2-yl]-N-methylethanamine?
1-[4-(2-bromophenyl)-1,3-thiazol-2-yl]-N-methylethanamine has a molecular weight of 297.22 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-bromophenyl)-1,3-thiazol-2-yl]-N-methylethanamine is sourced from PubChem (CID 3890343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).