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

C12H13BrFN3OS — CID 81326540

IUPAC5-[(3-bromo-5-fluorophenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine
SMILESCCCNc1nnc(COc2cc(F)cc(Br)c2)s1
InChIInChI=1S/C12H13BrFN3OS/c1-2-3-15-12-17-16-11(19-12)7-18-10-5-8(13)4-9(14)6-10/h4-6H,2-3,7H2,1H3,(H,15,17)
InChIKeyJALQNZOLSIKWMK-UHFFFAOYSA-N
MW346.23 g/mol
LogP3.84
Rot. Bonds6

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

5-[(3-bromo-5-fluorophenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine (PubChem CID 81326540) has the molecular formula C12H13BrFN3OS and a molecular weight of 346.23 g/mol. Its IUPAC name is 5-[(3-bromo-5-fluorophenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(3-bromo-5-fluorophenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine
PubChem CID81326540
Molecular FormulaC12H13BrFN3OS
Molecular Weight346.23 g/mol
Exact Mass344.99
IUPAC Name5-[(3-bromo-5-fluorophenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine
SMILESCCCNc1nnc(COc2cc(F)cc(Br)c2)s1
InChIInChI=1S/C12H13BrFN3OS/c1-2-3-15-12-17-16-11(19-12)7-18-10-5-8(13)4-9(14)6-10/h4-6H,2-3,7H2,1H3,(H,15,17)
InChIKeyJALQNZOLSIKWMK-UHFFFAOYSA-N
XLogP3.84
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-5-fluorophenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(3-bromo-5-fluorophenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine (CID 81326540) is 5-[(3-bromo-5-fluorophenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(3-bromo-5-fluorophenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(3-bromo-5-fluorophenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine is CCCNc1nnc(COc2cc(F)cc(Br)c2)s1.
What is the InChIKey of 5-[(3-bromo-5-fluorophenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine?
The InChIKey is JALQNZOLSIKWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3OS/c1-2-3-15-12-17-16-11(19-12)7-18-10-5-8(13)4-9(14)6-10/h4-6H,2-3,7H2,1H3,(H,15,17).
What are the key properties of 5-[(3-bromo-5-fluorophenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine?
5-[(3-bromo-5-fluorophenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine has a molecular weight of 346.23 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-5-fluorophenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 81326540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).