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

C13H15BrN2S — CID 61338979

IUPAC1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]butan-1-amine
SMILESCCCC(N)c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C13H15BrN2S/c1-2-3-11(15)13-16-12(8-17-13)9-4-6-10(14)7-5-9/h4-8,11H,2-3,15H2,1H3
InChIKeyCDAXCFQEGZZKEV-UHFFFAOYSA-N
MW311.25 g/mol
LogP4.37
Rot. Bonds4

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

1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]butan-1-amine (PubChem CID 61338979) has the molecular formula C13H15BrN2S and a molecular weight of 311.25 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]butan-1-amine.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]butan-1-amine
PubChem CID61338979
Molecular FormulaC13H15BrN2S
Molecular Weight311.25 g/mol
Exact Mass310.01
IUPAC Name1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]butan-1-amine
SMILESCCCC(N)c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C13H15BrN2S/c1-2-3-11(15)13-16-12(8-17-13)9-4-6-10(14)7-5-9/h4-8,11H,2-3,15H2,1H3
InChIKeyCDAXCFQEGZZKEV-UHFFFAOYSA-N
XLogP4.37
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 ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]butan-1-amine?
The IUPAC name of 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]butan-1-amine (CID 61338979) is 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]butan-1-amine.
What is the SMILES notation for 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]butan-1-amine?
The canonical SMILES for 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]butan-1-amine is CCCC(N)c1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]butan-1-amine?
The InChIKey is CDAXCFQEGZZKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2S/c1-2-3-11(15)13-16-12(8-17-13)9-4-6-10(14)7-5-9/h4-8,11H,2-3,15H2,1H3.
What are the key properties of 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]butan-1-amine?
1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]butan-1-amine has a molecular weight of 311.25 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]butan-1-amine is sourced from PubChem (CID 61338979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).