N-ethyl-1-[3-fluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine

C13H16FN3S3 — CID 115383128

IUPACN-ethyl-1-[3-fluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine
SMILESCCNC(C)c1ccc(Sc2nnc(SC)s2)c(F)c1
InChIInChI=1S/C13H16FN3S3/c1-4-15-8(2)9-5-6-11(10(14)7-9)19-13-17-16-12(18-3)20-13/h5-8,15H,4H2,1-3H3
InChIKeyPFVKGUWRBFYJQD-UHFFFAOYSA-N
MW329.49 g/mol
LogP4.22
Rot. Bonds6

About N-ethyl-1-[3-fluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine

N-ethyl-1-[3-fluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine (PubChem CID 115383128) has the molecular formula C13H16FN3S3 and a molecular weight of 329.49 g/mol. Its IUPAC name is N-ethyl-1-[3-fluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-1-[3-fluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine
PubChem CID115383128
Molecular FormulaC13H16FN3S3
Molecular Weight329.49 g/mol
Exact Mass329.05
IUPAC NameN-ethyl-1-[3-fluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine
SMILESCCNC(C)c1ccc(Sc2nnc(SC)s2)c(F)c1
InChIInChI=1S/C13H16FN3S3/c1-4-15-8(2)9-5-6-11(10(14)7-9)19-13-17-16-12(18-3)20-13/h5-8,15H,4H2,1-3H3
InChIKeyPFVKGUWRBFYJQD-UHFFFAOYSA-N
XLogP4.22
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-1-[2-fluoro-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine
CID 115383100
1-[4-(2,4-difluorophenyl)sulfanyl-3-fluorophenyl]-N-ethylethanamine
CID 43286578
1-[4-(3,4-dimethylphenyl)sulfanyl-3-fluorophenyl]-N-ethylethanamine
CID 43286392
N-[1-(4-ethylsulfanyl-3-fluorophenyl)ethyl]propan-1-amine
CID 43286080
N-[1-(3-fluoro-4-propan-2-ylsulfanylphenyl)ethyl]propan-1-amine
CID 60884515
4-[1-(ethylamino)ethyl]-2-fluoro-N-(2-methylpropyl)-N-propan-2-ylaniline
CID 63532693
N-[[5-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]-2-methylpropan-2-amine
CID 115383921
(2S)-1-[1-(3-fluoro-4-methylsulfanylphenyl)ethylamino]propan-2-ol
CID 103906460
(2R)-1-[1-(3-fluoro-4-methylsulfanylphenyl)ethylamino]propan-2-ol
CID 103906795
N-[1-[3-fluoro-4-(2-methylfuran-3-yl)sulfanylphenyl]ethyl]propan-1-amine
CID 107780678
(1S)-1-[5-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanol
CID 113298870
N-ethyl-1-[3-fluoro-4-(2-methoxyethoxy)phenyl]ethanamine
CID 43285227

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[3-fluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine?
The IUPAC name of N-ethyl-1-[3-fluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine (CID 115383128) is N-ethyl-1-[3-fluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine.
What is the SMILES notation for N-ethyl-1-[3-fluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine?
The canonical SMILES for N-ethyl-1-[3-fluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine is CCNC(C)c1ccc(Sc2nnc(SC)s2)c(F)c1.
What is the InChIKey of N-ethyl-1-[3-fluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine?
The InChIKey is PFVKGUWRBFYJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3S3/c1-4-15-8(2)9-5-6-11(10(14)7-9)19-13-17-16-12(18-3)20-13/h5-8,15H,4H2,1-3H3.
What are the key properties of N-ethyl-1-[3-fluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine?
N-ethyl-1-[3-fluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine has a molecular weight of 329.49 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[3-fluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine is sourced from PubChem (CID 115383128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).