4-[(3-chloro-4-fluorophenoxy)methyl]-N-propylthiadiazol-5-amine

C12H13ClFN3OS — CID 63879014

IUPAC4-[(3-chloro-4-fluorophenoxy)methyl]-N-propylthiadiazol-5-amine
SMILESCCCNc1snnc1COc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H13ClFN3OS/c1-2-5-15-12-11(16-17-19-12)7-18-8-3-4-10(14)9(13)6-8/h3-4,6,15H,2,5,7H2,1H3
InChIKeyWTKWMIGADZBKDI-UHFFFAOYSA-N
MW301.77 g/mol
LogP3.73
Rot. Bonds6

About 4-[(3-chloro-4-fluorophenoxy)methyl]-N-propylthiadiazol-5-amine

4-[(3-chloro-4-fluorophenoxy)methyl]-N-propylthiadiazol-5-amine (PubChem CID 63879014) has the molecular formula C12H13ClFN3OS and a molecular weight of 301.77 g/mol. Its IUPAC name is 4-[(3-chloro-4-fluorophenoxy)methyl]-N-propylthiadiazol-5-amine.

Molecular Properties

Compound Name4-[(3-chloro-4-fluorophenoxy)methyl]-N-propylthiadiazol-5-amine
PubChem CID63879014
Molecular FormulaC12H13ClFN3OS
Molecular Weight301.77 g/mol
Exact Mass301.05
IUPAC Name4-[(3-chloro-4-fluorophenoxy)methyl]-N-propylthiadiazol-5-amine
SMILESCCCNc1snnc1COc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H13ClFN3OS/c1-2-5-15-12-11(16-17-19-12)7-18-8-3-4-10(14)9(13)6-8/h3-4,6,15H,2,5,7H2,1H3
InChIKeyWTKWMIGADZBKDI-UHFFFAOYSA-N
XLogP3.73
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-fluorophenoxy)methyl]-N-propylthiadiazol-5-amine?
The IUPAC name of 4-[(3-chloro-4-fluorophenoxy)methyl]-N-propylthiadiazol-5-amine (CID 63879014) is 4-[(3-chloro-4-fluorophenoxy)methyl]-N-propylthiadiazol-5-amine.
What is the SMILES notation for 4-[(3-chloro-4-fluorophenoxy)methyl]-N-propylthiadiazol-5-amine?
The canonical SMILES for 4-[(3-chloro-4-fluorophenoxy)methyl]-N-propylthiadiazol-5-amine is CCCNc1snnc1COc1ccc(F)c(Cl)c1.
What is the InChIKey of 4-[(3-chloro-4-fluorophenoxy)methyl]-N-propylthiadiazol-5-amine?
The InChIKey is WTKWMIGADZBKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3OS/c1-2-5-15-12-11(16-17-19-12)7-18-8-3-4-10(14)9(13)6-8/h3-4,6,15H,2,5,7H2,1H3.
What are the key properties of 4-[(3-chloro-4-fluorophenoxy)methyl]-N-propylthiadiazol-5-amine?
4-[(3-chloro-4-fluorophenoxy)methyl]-N-propylthiadiazol-5-amine has a molecular weight of 301.77 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-fluorophenoxy)methyl]-N-propylthiadiazol-5-amine is sourced from PubChem (CID 63879014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).