5,5-dimethyl-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thian-3-amine

C10H14F3N3OS — CID 79947623

IUPAC5,5-dimethyl-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thian-3-amine
SMILESCC1(C)CSCC(N)(c2noc(C(F)(F)F)n2)C1
InChIInChI=1S/C10H14F3N3OS/c1-8(2)3-9(14,5-18-4-8)6-15-7(17-16-6)10(11,12)13/h3-5,14H2,1-2H3
InChIKeyDSIJXJIDLZRPJJ-UHFFFAOYSA-N
MW281.30 g/mol
LogP2.41
Rot. Bonds1

About 5,5-dimethyl-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thian-3-amine

5,5-dimethyl-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thian-3-amine (PubChem CID 79947623) has the molecular formula C10H14F3N3OS and a molecular weight of 281.30 g/mol. Its IUPAC name is 5,5-dimethyl-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thian-3-amine.

Molecular Properties

Compound Name5,5-dimethyl-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thian-3-amine
PubChem CID79947623
Molecular FormulaC10H14F3N3OS
Molecular Weight281.30 g/mol
Exact Mass281.08
IUPAC Name5,5-dimethyl-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thian-3-amine
SMILESCC1(C)CSCC(N)(c2noc(C(F)(F)F)n2)C1
InChIInChI=1S/C10H14F3N3OS/c1-8(2)3-9(14,5-18-4-8)6-15-7(17-16-6)10(11,12)13/h3-5,14H2,1-2H3
InChIKeyDSIJXJIDLZRPJJ-UHFFFAOYSA-N
XLogP2.41
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 91641536
1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3,3,5,5-tetramethylcyclohexan-1-amine
CID 115999337
3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]oxolan-3-amine
CID 63333278
4-ethyl-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine
CID 65085475
1-[5-(1,1,2,2-tetrafluoroethyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 104632814
1-propyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]azepan-4-amine
CID 65077945
5-fluoro-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-amine
CID 116531567
3-(5-propyl-1,2,4-oxadiazol-3-yl)thietan-3-amine
CID 131076553
1-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-4-methylcyclohexan-1-amine
CID 104632823
4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydrothiochromen-4-amine
CID 43560032
2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 43559962
1,1,1-trifluoro-2-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 116741808

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thian-3-amine?
The IUPAC name of 5,5-dimethyl-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thian-3-amine (CID 79947623) is 5,5-dimethyl-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thian-3-amine.
What is the SMILES notation for 5,5-dimethyl-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thian-3-amine?
The canonical SMILES for 5,5-dimethyl-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thian-3-amine is CC1(C)CSCC(N)(c2noc(C(F)(F)F)n2)C1.
What is the InChIKey of 5,5-dimethyl-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thian-3-amine?
The InChIKey is DSIJXJIDLZRPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3OS/c1-8(2)3-9(14,5-18-4-8)6-15-7(17-16-6)10(11,12)13/h3-5,14H2,1-2H3.
What are the key properties of 5,5-dimethyl-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thian-3-amine?
5,5-dimethyl-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thian-3-amine has a molecular weight of 281.30 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thian-3-amine is sourced from PubChem (CID 79947623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).