2-[5-(3-bromo-4-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine

C11H12BrN3S — CID 81488182

IUPAC2-[5-(3-bromo-4-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine
SMILESCc1ccc(-c2nnc(CCN)s2)cc1Br
InChIInChI=1S/C11H12BrN3S/c1-7-2-3-8(6-9(7)12)11-15-14-10(16-11)4-5-13/h2-3,6H,4-5,13H2,1H3
InChIKeyODUDMAOGDHSGDN-UHFFFAOYSA-N
MW298.21 g/mol
LogP2.78
Rot. Bonds3

About 2-[5-(3-bromo-4-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine

2-[5-(3-bromo-4-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine (PubChem CID 81488182) has the molecular formula C11H12BrN3S and a molecular weight of 298.21 g/mol. Its IUPAC name is 2-[5-(3-bromo-4-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine.

Molecular Properties

Compound Name2-[5-(3-bromo-4-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine
PubChem CID81488182
Molecular FormulaC11H12BrN3S
Molecular Weight298.21 g/mol
Exact Mass296.99
IUPAC Name2-[5-(3-bromo-4-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine
SMILESCc1ccc(-c2nnc(CCN)s2)cc1Br
InChIInChI=1S/C11H12BrN3S/c1-7-2-3-8(6-9(7)12)11-15-14-10(16-11)4-5-13/h2-3,6H,4-5,13H2,1H3
InChIKeyODUDMAOGDHSGDN-UHFFFAOYSA-N
XLogP2.78
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.21
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-bromo-4-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine?
The IUPAC name of 2-[5-(3-bromo-4-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine (CID 81488182) is 2-[5-(3-bromo-4-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine.
What is the SMILES notation for 2-[5-(3-bromo-4-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine?
The canonical SMILES for 2-[5-(3-bromo-4-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine is Cc1ccc(-c2nnc(CCN)s2)cc1Br.
What is the InChIKey of 2-[5-(3-bromo-4-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine?
The InChIKey is ODUDMAOGDHSGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3S/c1-7-2-3-8(6-9(7)12)11-15-14-10(16-11)4-5-13/h2-3,6H,4-5,13H2,1H3.
What are the key properties of 2-[5-(3-bromo-4-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine?
2-[5-(3-bromo-4-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine has a molecular weight of 298.21 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-bromo-4-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine is sourced from PubChem (CID 81488182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).