2-[5-(2-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine

C11H11BrClN3S — CID 114025393

IUPAC2-[5-(2-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine
SMILESCNCCc1nnc(-c2ccc(Cl)cc2Br)s1
InChIInChI=1S/C11H11BrClN3S/c1-14-5-4-10-15-16-11(17-10)8-3-2-7(13)6-9(8)12/h2-3,6,14H,4-5H2,1H3
InChIKeyJNBCZNZLXBACRC-UHFFFAOYSA-N
MW332.65 g/mol
LogP3.38
Rot. Bonds4

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

2-[5-(2-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine (PubChem CID 114025393) has the molecular formula C11H11BrClN3S and a molecular weight of 332.65 g/mol. Its IUPAC name is 2-[5-(2-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[5-(2-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine
PubChem CID114025393
Molecular FormulaC11H11BrClN3S
Molecular Weight332.65 g/mol
Exact Mass330.95
IUPAC Name2-[5-(2-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine
SMILESCNCCc1nnc(-c2ccc(Cl)cc2Br)s1
InChIInChI=1S/C11H11BrClN3S/c1-14-5-4-10-15-16-11(17-10)8-3-2-7(13)6-9(8)12/h2-3,6,14H,4-5H2,1H3
InChIKeyJNBCZNZLXBACRC-UHFFFAOYSA-N
XLogP3.38
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.65
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[5-(2,4-dibromophenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine
CID 107942038
2-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine
CID 82818703
2-[5-(3-chloro-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine
CID 103406787
N-methyl-2-[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 106754424
2-[5-(3-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine
CID 114025394
N-[[5-(2,4-dibromophenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
CID 107942017
2-bromo-5-(4-chloro-2-fluorophenyl)-1,3,4-thiadiazole
CID 63383605
2-[5-(3-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine
CID 114020288
3-[5-(2-chloro-4-methylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 106864411
3-[5-(2-bromo-5-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine
CID 81116623
1-[5-(4-bromo-2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine
CID 115370308
N-[[5-(2,4-dibromophenyl)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine
CID 107942008

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine?
The IUPAC name of 2-[5-(2-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine (CID 114025393) is 2-[5-(2-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine.
What is the SMILES notation for 2-[5-(2-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine?
The canonical SMILES for 2-[5-(2-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine is CNCCc1nnc(-c2ccc(Cl)cc2Br)s1.
What is the InChIKey of 2-[5-(2-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine?
The InChIKey is JNBCZNZLXBACRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClN3S/c1-14-5-4-10-15-16-11(17-10)8-3-2-7(13)6-9(8)12/h2-3,6,14H,4-5H2,1H3.
What are the key properties of 2-[5-(2-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine?
2-[5-(2-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine has a molecular weight of 332.65 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine is sourced from PubChem (CID 114025393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).