N-ethyl-1-[2-fluoro-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine

C13H16FN3S3 — CID 115383100

IUPACN-ethyl-1-[2-fluoro-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine
SMILESCCNC(C)c1c(F)cccc1Sc1nnc(SC)s1
InChIInChI=1S/C13H16FN3S3/c1-4-15-8(2)11-9(14)6-5-7-10(11)19-13-17-16-12(18-3)20-13/h5-8,15H,4H2,1-3H3
InChIKeySVUQJUJIFMKIIT-UHFFFAOYSA-N
MW329.49 g/mol
LogP4.22
Rot. Bonds6

About N-ethyl-1-[2-fluoro-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine

N-ethyl-1-[2-fluoro-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine (PubChem CID 115383100) has the molecular formula C13H16FN3S3 and a molecular weight of 329.49 g/mol. Its IUPAC name is N-ethyl-1-[2-fluoro-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-1-[2-fluoro-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine
PubChem CID115383100
Molecular FormulaC13H16FN3S3
Molecular Weight329.49 g/mol
Exact Mass329.05
IUPAC NameN-ethyl-1-[2-fluoro-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine
SMILESCCNC(C)c1c(F)cccc1Sc1nnc(SC)s1
InChIInChI=1S/C13H16FN3S3/c1-4-15-8(2)11-9(14)6-5-7-10(11)19-13-17-16-12(18-3)20-13/h5-8,15H,4H2,1-3H3
InChIKeySVUQJUJIFMKIIT-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-[3-fluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine
CID 115383128
1-[2-(2-bromophenyl)sulfanyl-6-fluorophenyl]-N-ethylethanamine
CID 43286542
1-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-6-fluorophenyl]-N-ethylethanamine
CID 106923307
1-[2-fluoro-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]-N-methylmethanamine
CID 114066362
(1S)-1-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]propan-1-amine
CID 103959625
N-[[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine
CID 115383871
N-[1-[2-(2-chlorophenyl)sulfanyl-6-fluorophenyl]ethyl]propan-1-amine
CID 43286274
(1R)-1-[2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-6-fluorophenyl]ethanol
CID 63814167
N-[1-(2,6-difluorophenyl)ethyl]propan-1-amine
CID 24691254
5-[2-[1-(ethylamino)ethyl]phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 63736606
N-ethyl-1-[2-fluoro-6-(2-methoxyphenoxy)phenyl]ethanamine
CID 43285597
1-[2-(2,2-difluoroethoxy)-6-fluorophenyl]-N-ethylethanamine
CID 82006421

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[2-fluoro-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine?
The IUPAC name of N-ethyl-1-[2-fluoro-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine (CID 115383100) is N-ethyl-1-[2-fluoro-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine.
What is the SMILES notation for N-ethyl-1-[2-fluoro-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine?
The canonical SMILES for N-ethyl-1-[2-fluoro-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine is CCNC(C)c1c(F)cccc1Sc1nnc(SC)s1.
What is the InChIKey of N-ethyl-1-[2-fluoro-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine?
The InChIKey is SVUQJUJIFMKIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3S3/c1-4-15-8(2)11-9(14)6-5-7-10(11)19-13-17-16-12(18-3)20-13/h5-8,15H,4H2,1-3H3.
What are the key properties of N-ethyl-1-[2-fluoro-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine?
N-ethyl-1-[2-fluoro-6-[(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-[2-fluoro-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine is sourced from PubChem (CID 115383100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).