N-(3-methylsulfinylbutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

C8H12F3N3OS2 — CID 107305163

IUPACN-(3-methylsulfinylbutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCC(CCNc1nc(C(F)(F)F)ns1)S(C)=O
InChIInChI=1S/C8H12F3N3OS2/c1-5(17(2)15)3-4-12-7-13-6(14-16-7)8(9,10)11/h5H,3-4H2,1-2H3,(H,12,13,14)
InChIKeyJFJLTLYWSHEQSW-UHFFFAOYSA-N
MW287.33 g/mol
LogP2.13
Rot. Bonds5

About N-(3-methylsulfinylbutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

N-(3-methylsulfinylbutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107305163) has the molecular formula C8H12F3N3OS2 and a molecular weight of 287.33 g/mol. Its IUPAC name is N-(3-methylsulfinylbutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(3-methylsulfinylbutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID107305163
Molecular FormulaC8H12F3N3OS2
Molecular Weight287.33 g/mol
Exact Mass287.04
IUPAC NameN-(3-methylsulfinylbutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCC(CCNc1nc(C(F)(F)F)ns1)S(C)=O
InChIInChI=1S/C8H12F3N3OS2/c1-5(17(2)15)3-4-12-7-13-6(14-16-7)8(9,10)11/h5H,3-4H2,1-2H3,(H,12,13,14)
InChIKeyJFJLTLYWSHEQSW-UHFFFAOYSA-N
XLogP2.13
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfinylbutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(3-methylsulfinylbutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 107305163) is N-(3-methylsulfinylbutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(3-methylsulfinylbutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(3-methylsulfinylbutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is CC(CCNc1nc(C(F)(F)F)ns1)S(C)=O.
What is the InChIKey of N-(3-methylsulfinylbutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is JFJLTLYWSHEQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3OS2/c1-5(17(2)15)3-4-12-7-13-6(14-16-7)8(9,10)11/h5H,3-4H2,1-2H3,(H,12,13,14).
What are the key properties of N-(3-methylsulfinylbutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-(3-methylsulfinylbutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 287.33 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfinylbutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107305163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).