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

C16H13BrN2S — CID 61337111

IUPAC[4-(2-bromophenyl)-1,3-thiazol-2-yl]-phenylmethanamine
SMILESNC(c1ccccc1)c1nc(-c2ccccc2Br)cs1
InChIInChI=1S/C16H13BrN2S/c17-13-9-5-4-8-12(13)14-10-20-16(19-14)15(18)11-6-2-1-3-7-11/h1-10,15H,18H2
InChIKeyYBGSTGVJJRHRDZ-UHFFFAOYSA-N
MW345.27 g/mol
LogP4.62
Rot. Bonds3

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

[4-(2-bromophenyl)-1,3-thiazol-2-yl]-phenylmethanamine (PubChem CID 61337111) has the molecular formula C16H13BrN2S and a molecular weight of 345.27 g/mol. Its IUPAC name is [4-(2-bromophenyl)-1,3-thiazol-2-yl]-phenylmethanamine.

Molecular Properties

Compound Name[4-(2-bromophenyl)-1,3-thiazol-2-yl]-phenylmethanamine
PubChem CID61337111
Molecular FormulaC16H13BrN2S
Molecular Weight345.27 g/mol
Exact Mass344.00
IUPAC Name[4-(2-bromophenyl)-1,3-thiazol-2-yl]-phenylmethanamine
SMILESNC(c1ccccc1)c1nc(-c2ccccc2Br)cs1
InChIInChI=1S/C16H13BrN2S/c17-13-9-5-4-8-12(13)14-10-20-16(19-14)15(18)11-6-2-1-3-7-11/h1-10,15H,18H2
InChIKeyYBGSTGVJJRHRDZ-UHFFFAOYSA-N
XLogP4.62
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.27
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(2-bromophenyl)-1,3-thiazol-2-yl]-phenylmethanamine?
The IUPAC name of [4-(2-bromophenyl)-1,3-thiazol-2-yl]-phenylmethanamine (CID 61337111) is [4-(2-bromophenyl)-1,3-thiazol-2-yl]-phenylmethanamine.
What is the SMILES notation for [4-(2-bromophenyl)-1,3-thiazol-2-yl]-phenylmethanamine?
The canonical SMILES for [4-(2-bromophenyl)-1,3-thiazol-2-yl]-phenylmethanamine is NC(c1ccccc1)c1nc(-c2ccccc2Br)cs1.
What is the InChIKey of [4-(2-bromophenyl)-1,3-thiazol-2-yl]-phenylmethanamine?
The InChIKey is YBGSTGVJJRHRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2S/c17-13-9-5-4-8-12(13)14-10-20-16(19-14)15(18)11-6-2-1-3-7-11/h1-10,15H,18H2.
What are the key properties of [4-(2-bromophenyl)-1,3-thiazol-2-yl]-phenylmethanamine?
[4-(2-bromophenyl)-1,3-thiazol-2-yl]-phenylmethanamine has a molecular weight of 345.27 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromophenyl)-1,3-thiazol-2-yl]-phenylmethanamine is sourced from PubChem (CID 61337111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).