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

C12H14FN3S2 — CID 63807872

IUPACN-[[5-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine
SMILESCCNCc1cc(F)ccc1Sc1nnc(C)s1
InChIInChI=1S/C12H14FN3S2/c1-3-14-7-9-6-10(13)4-5-11(9)18-12-16-15-8(2)17-12/h4-6,14H,3,7H2,1-2H3
InChIKeyONDIBANMPACQGN-UHFFFAOYSA-N
MW283.40 g/mol
LogP3.25
Rot. Bonds5

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

N-[[5-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine (PubChem CID 63807872) has the molecular formula C12H14FN3S2 and a molecular weight of 283.40 g/mol. Its IUPAC name is N-[[5-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine
PubChem CID63807872
Molecular FormulaC12H14FN3S2
Molecular Weight283.40 g/mol
Exact Mass283.06
IUPAC NameN-[[5-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine
SMILESCCNCc1cc(F)ccc1Sc1nnc(C)s1
InChIInChI=1S/C12H14FN3S2/c1-3-14-7-9-6-10(13)4-5-11(9)18-12-16-15-8(2)17-12/h4-6,14H,3,7H2,1-2H3
InChIKeyONDIBANMPACQGN-UHFFFAOYSA-N
XLogP3.25
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine
CID 63808752
N-[[5-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine
CID 63808217
N-[[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine
CID 63808250
N-methyl-1-[5-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methanamine
CID 114055412
N-[[5-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]-2-methylpropan-2-amine
CID 115383921
1-[5-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]-N-methylethanamine
CID 60877704
N-[[5-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine
CID 114864426
N-[[5-fluoro-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
CID 63806004
N-[(2-butan-2-ylsulfanyl-5-fluorophenyl)methyl]ethanamine
CID 63806400
[2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-5-fluorophenyl]methanol
CID 63814008
N-[(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 63049129
N-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluorophenyl]methyl]propan-1-amine
CID 106926785

Frequently Asked Questions

What is the IUPAC name of N-[[5-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine?
The IUPAC name of N-[[5-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine (CID 63807872) is N-[[5-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[5-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[5-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine is CCNCc1cc(F)ccc1Sc1nnc(C)s1.
What is the InChIKey of N-[[5-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine?
The InChIKey is ONDIBANMPACQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3S2/c1-3-14-7-9-6-10(13)4-5-11(9)18-12-16-15-8(2)17-12/h4-6,14H,3,7H2,1-2H3.
What are the key properties of N-[[5-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine?
N-[[5-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine has a molecular weight of 283.40 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 63807872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).