1-[5-(4-bromo-2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine

C11H12BrN3OS — CID 115370308

IUPAC1-[5-(4-bromo-2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine
SMILESCNCc1nnc(-c2ccc(Br)cc2OC)s1
InChIInChI=1S/C11H12BrN3OS/c1-13-6-10-14-15-11(17-10)8-4-3-7(12)5-9(8)16-2/h3-5,13H,6H2,1-2H3
InChIKeyXJBJSIKWRUFOEE-UHFFFAOYSA-N
MW314.21 g/mol
LogP2.70
Rot. Bonds4

About 1-[5-(4-bromo-2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine

1-[5-(4-bromo-2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine (PubChem CID 115370308) has the molecular formula C11H12BrN3OS and a molecular weight of 314.21 g/mol. Its IUPAC name is 1-[5-(4-bromo-2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-(4-bromo-2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine
PubChem CID115370308
Molecular FormulaC11H12BrN3OS
Molecular Weight314.21 g/mol
Exact Mass312.99
IUPAC Name1-[5-(4-bromo-2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine
SMILESCNCc1nnc(-c2ccc(Br)cc2OC)s1
InChIInChI=1S/C11H12BrN3OS/c1-13-6-10-14-15-11(17-10)8-4-3-7(12)5-9(8)16-2/h3-5,13H,6H2,1-2H3
InChIKeyXJBJSIKWRUFOEE-UHFFFAOYSA-N
XLogP2.70
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-(4-bromo-2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 115370313
N-[[5-(2,4-dibromophenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
CID 107942017
1-[5-(5-bromo-2-methoxyphenyl)-1,3-thiazol-2-yl]-N-methylmethanamine
CID 82308985
1-[5-(2-bromofuran-3-yl)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine
CID 106856382
N-[[5-(2,4-dibromophenyl)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine
CID 107942008
2-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 113296187
2-(5-bromo-2-methoxyphenyl)-5-(1-bromopropyl)-1,3,4-thiadiazole
CID 112742087
2-(3-chloropropyl)-5-(2-methoxy-4-nitrophenyl)-1,3,4-thiadiazole
CID 104785153
N-[2-[5-(2,4-dibromophenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine
CID 107942038
N-[[5-(2-fluoro-4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 102885658
1-[5-(2-bromophenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine
CID 80623405
1-[4-ethyl-2-(2-methoxy-4-methylphenyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 106793145

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromo-2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-(4-bromo-2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine (CID 115370308) is 1-[5-(4-bromo-2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-(4-bromo-2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-(4-bromo-2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine is CNCc1nnc(-c2ccc(Br)cc2OC)s1.
What is the InChIKey of 1-[5-(4-bromo-2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine?
The InChIKey is XJBJSIKWRUFOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3OS/c1-13-6-10-14-15-11(17-10)8-4-3-7(12)5-9(8)16-2/h3-5,13H,6H2,1-2H3.
What are the key properties of 1-[5-(4-bromo-2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine?
1-[5-(4-bromo-2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine has a molecular weight of 314.21 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-bromo-2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine is sourced from PubChem (CID 115370308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).