4-[(2-bromo-4-fluorophenoxy)methyl]-N-propylthiadiazol-5-amine

C12H13BrFN3OS — CID 55045158

IUPAC4-[(2-bromo-4-fluorophenoxy)methyl]-N-propylthiadiazol-5-amine
SMILESCCCNc1snnc1COc1ccc(F)cc1Br
InChIInChI=1S/C12H13BrFN3OS/c1-2-5-15-12-10(16-17-19-12)7-18-11-4-3-8(14)6-9(11)13/h3-4,6,15H,2,5,7H2,1H3
InChIKeyZUILVCLANYHNNP-UHFFFAOYSA-N
MW346.23 g/mol
LogP3.84
Rot. Bonds6

About 4-[(2-bromo-4-fluorophenoxy)methyl]-N-propylthiadiazol-5-amine

4-[(2-bromo-4-fluorophenoxy)methyl]-N-propylthiadiazol-5-amine (PubChem CID 55045158) has the molecular formula C12H13BrFN3OS and a molecular weight of 346.23 g/mol. Its IUPAC name is 4-[(2-bromo-4-fluorophenoxy)methyl]-N-propylthiadiazol-5-amine.

Molecular Properties

Compound Name4-[(2-bromo-4-fluorophenoxy)methyl]-N-propylthiadiazol-5-amine
PubChem CID55045158
Molecular FormulaC12H13BrFN3OS
Molecular Weight346.23 g/mol
Exact Mass344.99
IUPAC Name4-[(2-bromo-4-fluorophenoxy)methyl]-N-propylthiadiazol-5-amine
SMILESCCCNc1snnc1COc1ccc(F)cc1Br
InChIInChI=1S/C12H13BrFN3OS/c1-2-5-15-12-10(16-17-19-12)7-18-11-4-3-8(14)6-9(11)13/h3-4,6,15H,2,5,7H2,1H3
InChIKeyZUILVCLANYHNNP-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 4-[(2-bromo-4-fluorophenoxy)methyl]-N-propylthiadiazol-5-amine?
The IUPAC name of 4-[(2-bromo-4-fluorophenoxy)methyl]-N-propylthiadiazol-5-amine (CID 55045158) is 4-[(2-bromo-4-fluorophenoxy)methyl]-N-propylthiadiazol-5-amine.
What is the SMILES notation for 4-[(2-bromo-4-fluorophenoxy)methyl]-N-propylthiadiazol-5-amine?
The canonical SMILES for 4-[(2-bromo-4-fluorophenoxy)methyl]-N-propylthiadiazol-5-amine is CCCNc1snnc1COc1ccc(F)cc1Br.
What is the InChIKey of 4-[(2-bromo-4-fluorophenoxy)methyl]-N-propylthiadiazol-5-amine?
The InChIKey is ZUILVCLANYHNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3OS/c1-2-5-15-12-10(16-17-19-12)7-18-11-4-3-8(14)6-9(11)13/h3-4,6,15H,2,5,7H2,1H3.
What are the key properties of 4-[(2-bromo-4-fluorophenoxy)methyl]-N-propylthiadiazol-5-amine?
4-[(2-bromo-4-fluorophenoxy)methyl]-N-propylthiadiazol-5-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 4-[(2-bromo-4-fluorophenoxy)methyl]-N-propylthiadiazol-5-amine is sourced from PubChem (CID 55045158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).