N-benzyl-4-(4-bromophenyl)-1,3-thiazol-2-amine

C16H13BrN2S — CID 2447365

IUPACN-benzyl-4-(4-bromophenyl)-1,3-thiazol-2-amine
SMILESBrc1ccc(-c2csc(NCc3ccccc3)n2)cc1
InChIInChI=1S/C16H13BrN2S/c17-14-8-6-13(7-9-14)15-11-20-16(19-15)18-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,18,19)
InChIKeyDCTOAHONJGFJPY-UHFFFAOYSA-N
MW345.27 g/mol
LogP5.18
Rot. Bonds4

About N-benzyl-4-(4-bromophenyl)-1,3-thiazol-2-amine

N-benzyl-4-(4-bromophenyl)-1,3-thiazol-2-amine (PubChem CID 2447365) has the molecular formula C16H13BrN2S and a molecular weight of 345.27 g/mol. Its IUPAC name is N-benzyl-4-(4-bromophenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-benzyl-4-(4-bromophenyl)-1,3-thiazol-2-amine
PubChem CID2447365
Molecular FormulaC16H13BrN2S
Molecular Weight345.27 g/mol
Exact Mass344.00
IUPAC NameN-benzyl-4-(4-bromophenyl)-1,3-thiazol-2-amine
SMILESBrc1ccc(-c2csc(NCc3ccccc3)n2)cc1
InChIInChI=1S/C16H13BrN2S/c17-14-8-6-13(7-9-14)15-11-20-16(19-15)18-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,18,19)
InChIKeyDCTOAHONJGFJPY-UHFFFAOYSA-N
XLogP5.18
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.27
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(4-bromophenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-benzyl-4-(4-bromophenyl)-1,3-thiazol-2-amine (CID 2447365) is N-benzyl-4-(4-bromophenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-benzyl-4-(4-bromophenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-benzyl-4-(4-bromophenyl)-1,3-thiazol-2-amine is Brc1ccc(-c2csc(NCc3ccccc3)n2)cc1.
What is the InChIKey of N-benzyl-4-(4-bromophenyl)-1,3-thiazol-2-amine?
The InChIKey is DCTOAHONJGFJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2S/c17-14-8-6-13(7-9-14)15-11-20-16(19-15)18-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,18,19).
What are the key properties of N-benzyl-4-(4-bromophenyl)-1,3-thiazol-2-amine?
N-benzyl-4-(4-bromophenyl)-1,3-thiazol-2-amine has a molecular weight of 345.27 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(4-bromophenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 2447365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).