5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine

C11H10F3N3OS2 — CID 47066323

IUPAC5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(SCc2cccc(OCC(F)(F)F)c2)s1
InChIInChI=1S/C11H10F3N3OS2/c12-11(13,14)6-18-8-3-1-2-7(4-8)5-19-10-17-16-9(15)20-10/h1-4H,5-6H2,(H2,15,16)
InChIKeyHZBSZLXLZFLFRW-UHFFFAOYSA-N
MW321.35 g/mol
LogP3.35
Rot. Bonds5

About 5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine

5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 47066323) has the molecular formula C11H10F3N3OS2 and a molecular weight of 321.35 g/mol. Its IUPAC name is 5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID47066323
Molecular FormulaC11H10F3N3OS2
Molecular Weight321.35 g/mol
Exact Mass321.02
IUPAC Name5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(SCc2cccc(OCC(F)(F)F)c2)s1
InChIInChI=1S/C11H10F3N3OS2/c12-11(13,14)6-18-8-3-1-2-7(4-8)5-19-10-17-16-9(15)20-10/h1-4H,5-6H2,(H2,15,16)
InChIKeyHZBSZLXLZFLFRW-UHFFFAOYSA-N
XLogP3.35
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(methylsulfanylmethyl)-3-(2,2,2-trifluoroethoxy)benzene
CID 146722798
5-[(3-methoxyphenyl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine
CID 48915004
[3-(2,2,2-trifluoroethoxy)phenyl]methanamine;hydrochloride
CID 131887014
5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 7760384
2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]pyridine-4-carbonitrile
CID 60541501
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 52709513
5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 47500614
1-[3-(2,2,2-trifluoroethoxy)phenyl]butan-2-amine
CID 54929405
2-[(3-phenylmethoxyphenyl)methylsulfanyl]-1,3,4-thiadiazole
CID 60604161
5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 4962191
5-[(3-methoxyphenyl)methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine
CID 17445210
5-[(3-methoxy-5-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 81154925

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 47066323) is 5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is Nc1nnc(SCc2cccc(OCC(F)(F)F)c2)s1.
What is the InChIKey of 5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is HZBSZLXLZFLFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3OS2/c12-11(13,14)6-18-8-3-1-2-7(4-8)5-19-10-17-16-9(15)20-10/h1-4H,5-6H2,(H2,15,16).
What are the key properties of 5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 321.35 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 47066323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).