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

C13H16FN3OS — CID 107660688

IUPAC5-[(2-fluoro-3-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine
SMILESCCCNc1nnc(COc2cccc(C)c2F)s1
InChIInChI=1S/C13H16FN3OS/c1-3-7-15-13-17-16-11(19-13)8-18-10-6-4-5-9(2)12(10)14/h4-6H,3,7-8H2,1-2H3,(H,15,17)
InChIKeyQYUCXCZOPWMWSU-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.39
Rot. Bonds6

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

5-[(2-fluoro-3-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine (PubChem CID 107660688) has the molecular formula C13H16FN3OS and a molecular weight of 281.36 g/mol. Its IUPAC name is 5-[(2-fluoro-3-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(2-fluoro-3-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine
PubChem CID107660688
Molecular FormulaC13H16FN3OS
Molecular Weight281.36 g/mol
Exact Mass281.10
IUPAC Name5-[(2-fluoro-3-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine
SMILESCCCNc1nnc(COc2cccc(C)c2F)s1
InChIInChI=1S/C13H16FN3OS/c1-3-7-15-13-17-16-11(19-13)8-18-10-6-4-5-9(2)12(10)14/h4-6H,3,7-8H2,1-2H3,(H,15,17)
InChIKeyQYUCXCZOPWMWSU-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-[(2-fluoro-3-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(2-fluoro-3-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine (CID 107660688) is 5-[(2-fluoro-3-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(2-fluoro-3-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(2-fluoro-3-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine is CCCNc1nnc(COc2cccc(C)c2F)s1.
What is the InChIKey of 5-[(2-fluoro-3-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine?
The InChIKey is QYUCXCZOPWMWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3OS/c1-3-7-15-13-17-16-11(19-13)8-18-10-6-4-5-9(2)12(10)14/h4-6H,3,7-8H2,1-2H3,(H,15,17).
What are the key properties of 5-[(2-fluoro-3-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine?
5-[(2-fluoro-3-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-[(2-fluoro-3-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 107660688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).