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

C13H15BrN2S — CID 116965075

IUPAC3-[4-(2-bromophenyl)-1,3-thiazol-2-yl]butan-1-amine
SMILESCC(CCN)c1nc(-c2ccccc2Br)cs1
InChIInChI=1S/C13H15BrN2S/c1-9(6-7-15)13-16-12(8-17-13)10-4-2-3-5-11(10)14/h2-5,8-9H,6-7,15H2,1H3
InChIKeyBJUJMMZFISTRFC-UHFFFAOYSA-N
MW311.25 g/mol
LogP4.02
Rot. Bonds4

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

3-[4-(2-bromophenyl)-1,3-thiazol-2-yl]butan-1-amine (PubChem CID 116965075) has the molecular formula C13H15BrN2S and a molecular weight of 311.25 g/mol. Its IUPAC name is 3-[4-(2-bromophenyl)-1,3-thiazol-2-yl]butan-1-amine.

Molecular Properties

Compound Name3-[4-(2-bromophenyl)-1,3-thiazol-2-yl]butan-1-amine
PubChem CID116965075
Molecular FormulaC13H15BrN2S
Molecular Weight311.25 g/mol
Exact Mass310.01
IUPAC Name3-[4-(2-bromophenyl)-1,3-thiazol-2-yl]butan-1-amine
SMILESCC(CCN)c1nc(-c2ccccc2Br)cs1
InChIInChI=1S/C13H15BrN2S/c1-9(6-7-15)13-16-12(8-17-13)10-4-2-3-5-11(10)14/h2-5,8-9H,6-7,15H2,1H3
InChIKeyBJUJMMZFISTRFC-UHFFFAOYSA-N
XLogP4.02
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-bromophenyl)-1,3-thiazol-2-yl]butan-1-amine?
The IUPAC name of 3-[4-(2-bromophenyl)-1,3-thiazol-2-yl]butan-1-amine (CID 116965075) is 3-[4-(2-bromophenyl)-1,3-thiazol-2-yl]butan-1-amine.
What is the SMILES notation for 3-[4-(2-bromophenyl)-1,3-thiazol-2-yl]butan-1-amine?
The canonical SMILES for 3-[4-(2-bromophenyl)-1,3-thiazol-2-yl]butan-1-amine is CC(CCN)c1nc(-c2ccccc2Br)cs1.
What is the InChIKey of 3-[4-(2-bromophenyl)-1,3-thiazol-2-yl]butan-1-amine?
The InChIKey is BJUJMMZFISTRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2S/c1-9(6-7-15)13-16-12(8-17-13)10-4-2-3-5-11(10)14/h2-5,8-9H,6-7,15H2,1H3.
What are the key properties of 3-[4-(2-bromophenyl)-1,3-thiazol-2-yl]butan-1-amine?
3-[4-(2-bromophenyl)-1,3-thiazol-2-yl]butan-1-amine has a molecular weight of 311.25 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-bromophenyl)-1,3-thiazol-2-yl]butan-1-amine is sourced from PubChem (CID 116965075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).