5-[(3-bromo-4-methoxyphenyl)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine

C16H14BrN3OS — CID 1212770

IUPAC5-[(3-bromo-4-methoxyphenyl)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(Cc2nnc(Nc3ccccc3)s2)cc1Br
InChIInChI=1S/C16H14BrN3OS/c1-21-14-8-7-11(9-13(14)17)10-15-19-20-16(22-15)18-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,20)
InChIKeyQENOTYYZSDMQNZ-UHFFFAOYSA-N
MW376.28 g/mol
LogP4.64
Rot. Bonds5

About 5-[(3-bromo-4-methoxyphenyl)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine

5-[(3-bromo-4-methoxyphenyl)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine (PubChem CID 1212770) has the molecular formula C16H14BrN3OS and a molecular weight of 376.28 g/mol. Its IUPAC name is 5-[(3-bromo-4-methoxyphenyl)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(3-bromo-4-methoxyphenyl)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine
PubChem CID1212770
Molecular FormulaC16H14BrN3OS
Molecular Weight376.28 g/mol
Exact Mass375.00
IUPAC Name5-[(3-bromo-4-methoxyphenyl)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(Cc2nnc(Nc3ccccc3)s2)cc1Br
InChIInChI=1S/C16H14BrN3OS/c1-21-14-8-7-11(9-13(14)17)10-15-19-20-16(22-15)18-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,20)
InChIKeyQENOTYYZSDMQNZ-UHFFFAOYSA-N
XLogP4.64
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.28
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-methoxyphenyl)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(3-bromo-4-methoxyphenyl)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine (CID 1212770) is 5-[(3-bromo-4-methoxyphenyl)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(3-bromo-4-methoxyphenyl)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(3-bromo-4-methoxyphenyl)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine is COc1ccc(Cc2nnc(Nc3ccccc3)s2)cc1Br.
What is the InChIKey of 5-[(3-bromo-4-methoxyphenyl)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine?
The InChIKey is QENOTYYZSDMQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3OS/c1-21-14-8-7-11(9-13(14)17)10-15-19-20-16(22-15)18-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,20).
What are the key properties of 5-[(3-bromo-4-methoxyphenyl)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine?
5-[(3-bromo-4-methoxyphenyl)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine has a molecular weight of 376.28 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-methoxyphenyl)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 1212770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).