N-[1-[2-fluoro-6-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]ethyl]propan-1-amine

C13H16FN3S2 — CID 43286418

IUPACN-[1-[2-fluoro-6-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1c(F)cccc1Sc1nncs1
InChIInChI=1S/C13H16FN3S2/c1-3-7-15-9(2)12-10(14)5-4-6-11(12)19-13-17-16-8-18-13/h4-6,8-9,15H,3,7H2,1-2H3
InChIKeyJUOQASLITYSIQP-UHFFFAOYSA-N
MW297.42 g/mol
LogP3.89
Rot. Bonds6

About N-[1-[2-fluoro-6-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]ethyl]propan-1-amine

N-[1-[2-fluoro-6-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]ethyl]propan-1-amine (PubChem CID 43286418) has the molecular formula C13H16FN3S2 and a molecular weight of 297.42 g/mol. Its IUPAC name is N-[1-[2-fluoro-6-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[2-fluoro-6-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]ethyl]propan-1-amine
PubChem CID43286418
Molecular FormulaC13H16FN3S2
Molecular Weight297.42 g/mol
Exact Mass297.08
IUPAC NameN-[1-[2-fluoro-6-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1c(F)cccc1Sc1nncs1
InChIInChI=1S/C13H16FN3S2/c1-3-7-15-9(2)12-10(14)5-4-6-11(12)19-13-17-16-8-18-13/h4-6,8-9,15H,3,7H2,1-2H3
InChIKeyJUOQASLITYSIQP-UHFFFAOYSA-N
XLogP3.89
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-fluoro-6-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[2-fluoro-6-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]ethyl]propan-1-amine (CID 43286418) is N-[1-[2-fluoro-6-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[2-fluoro-6-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[2-fluoro-6-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]ethyl]propan-1-amine is CCCNC(C)c1c(F)cccc1Sc1nncs1.
What is the InChIKey of N-[1-[2-fluoro-6-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]ethyl]propan-1-amine?
The InChIKey is JUOQASLITYSIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3S2/c1-3-7-15-9(2)12-10(14)5-4-6-11(12)19-13-17-16-8-18-13/h4-6,8-9,15H,3,7H2,1-2H3.
What are the key properties of N-[1-[2-fluoro-6-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]ethyl]propan-1-amine?
N-[1-[2-fluoro-6-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]ethyl]propan-1-amine has a molecular weight of 297.42 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-fluoro-6-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 43286418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).