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

C13H16FN3OS — CID 102984986

IUPAC5-[(5-fluoro-2-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine
SMILESCCCNc1nnc(COc2cc(F)ccc2C)s1
InChIInChI=1S/C13H16FN3OS/c1-3-6-15-13-17-16-12(19-13)8-18-11-7-10(14)5-4-9(11)2/h4-5,7H,3,6,8H2,1-2H3,(H,15,17)
InChIKeyQFLKQWNHLDGKIZ-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.39
Rot. Bonds6

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

5-[(5-fluoro-2-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine (PubChem CID 102984986) has the molecular formula C13H16FN3OS and a molecular weight of 281.36 g/mol. Its IUPAC name is 5-[(5-fluoro-2-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(5-fluoro-2-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine
PubChem CID102984986
Molecular FormulaC13H16FN3OS
Molecular Weight281.36 g/mol
Exact Mass281.10
IUPAC Name5-[(5-fluoro-2-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine
SMILESCCCNc1nnc(COc2cc(F)ccc2C)s1
InChIInChI=1S/C13H16FN3OS/c1-3-6-15-13-17-16-12(19-13)8-18-11-7-10(14)5-4-9(11)2/h4-5,7H,3,6,8H2,1-2H3,(H,15,17)
InChIKeyQFLKQWNHLDGKIZ-UHFFFAOYSA-N
XLogP3.39
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-fluoro-2-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(5-fluoro-2-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine (CID 102984986) is 5-[(5-fluoro-2-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(5-fluoro-2-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(5-fluoro-2-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine is CCCNc1nnc(COc2cc(F)ccc2C)s1.
What is the InChIKey of 5-[(5-fluoro-2-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine?
The InChIKey is QFLKQWNHLDGKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3OS/c1-3-6-15-13-17-16-12(19-13)8-18-11-7-10(14)5-4-9(11)2/h4-5,7H,3,6,8H2,1-2H3,(H,15,17).
What are the key properties of 5-[(5-fluoro-2-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine?
5-[(5-fluoro-2-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine has a molecular weight of 281.36 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-fluoro-2-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 102984986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).