N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-(methoxymethyl)-1,2,4-thiadiazol-5-amine

C13H16FN3OS — CID 133350394

IUPACN-[1-(3-fluoro-4-methylphenyl)ethyl]-3-(methoxymethyl)-1,2,4-thiadiazol-5-amine
SMILESCOCc1nsc(NC(C)c2ccc(C)c(F)c2)n1
InChIInChI=1S/C13H16FN3OS/c1-8-4-5-10(6-11(8)14)9(2)15-13-16-12(7-18-3)17-19-13/h4-6,9H,7H2,1-3H3,(H,15,16,17)
InChIKeySQOKUXBDFCBLCA-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.31
Rot. Bonds5

About N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-(methoxymethyl)-1,2,4-thiadiazol-5-amine

N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-(methoxymethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 133350394) has the molecular formula C13H16FN3OS and a molecular weight of 281.36 g/mol. Its IUPAC name is N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-(methoxymethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[1-(3-fluoro-4-methylphenyl)ethyl]-3-(methoxymethyl)-1,2,4-thiadiazol-5-amine
PubChem CID133350394
Molecular FormulaC13H16FN3OS
Molecular Weight281.36 g/mol
Exact Mass281.10
IUPAC NameN-[1-(3-fluoro-4-methylphenyl)ethyl]-3-(methoxymethyl)-1,2,4-thiadiazol-5-amine
SMILESCOCc1nsc(NC(C)c2ccc(C)c(F)c2)n1
InChIInChI=1S/C13H16FN3OS/c1-8-4-5-10(6-11(8)14)9(2)15-13-16-12(7-18-3)17-19-13/h4-6,9H,7H2,1-3H3,(H,15,16,17)
InChIKeySQOKUXBDFCBLCA-UHFFFAOYSA-N
XLogP3.31
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-(methoxymethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-(methoxymethyl)-1,2,4-thiadiazol-5-amine (CID 133350394) is N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-(methoxymethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-(methoxymethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-(methoxymethyl)-1,2,4-thiadiazol-5-amine is COCc1nsc(NC(C)c2ccc(C)c(F)c2)n1.
What is the InChIKey of N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-(methoxymethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is SQOKUXBDFCBLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3OS/c1-8-4-5-10(6-11(8)14)9(2)15-13-16-12(7-18-3)17-19-13/h4-6,9H,7H2,1-3H3,(H,15,16,17).
What are the key properties of N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-(methoxymethyl)-1,2,4-thiadiazol-5-amine?
N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-(methoxymethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 281.36 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-(methoxymethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 133350394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).