3-tert-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine

C9H14F3N3S2 — CID 104952706

IUPAC3-tert-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)c1nsc(NCCSC(F)(F)F)n1
InChIInChI=1S/C9H14F3N3S2/c1-8(2,3)6-14-7(17-15-6)13-4-5-16-9(10,11)12/h4-5H2,1-3H3,(H,13,14,15)
InChIKeyAVRZQAFCCIJRJH-UHFFFAOYSA-N
MW285.36 g/mol
LogP3.50
Rot. Bonds4

About 3-tert-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine

3-tert-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine (PubChem CID 104952706) has the molecular formula C9H14F3N3S2 and a molecular weight of 285.36 g/mol. Its IUPAC name is 3-tert-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-tert-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine
PubChem CID104952706
Molecular FormulaC9H14F3N3S2
Molecular Weight285.36 g/mol
Exact Mass285.06
IUPAC Name3-tert-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)c1nsc(NCCSC(F)(F)F)n1
InChIInChI=1S/C9H14F3N3S2/c1-8(2,3)6-14-7(17-15-6)13-4-5-16-9(10,11)12/h4-5H2,1-3H3,(H,13,14,15)
InChIKeyAVRZQAFCCIJRJH-UHFFFAOYSA-N
XLogP3.50
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[2-(2,2,2-Trifluoroethyl)guanidino]-3-[2-(2-cyano-3-methylguanidino)-ethylthiomethyl]-1,2,4-thiadiazole
CID 21298796
1-[3-(2-Aminoethylsulfanylmethyl)-1,2,4-thiadiazol-5-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 21298866
N-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65267701
3-methyl-N-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine
CID 65268223
N-ethyl-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65268635
N-propyl-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65269158
3-tert-butyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65271023
3-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65271025
3-ethyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65271080
3-tert-butyl-N-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine
CID 65274379
3-propan-2-yl-N-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine
CID 65274381
3-propyl-N-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine
CID 65274436

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-tert-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine (CID 104952706) is 3-tert-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-tert-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-tert-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine is CC(C)(C)c1nsc(NCCSC(F)(F)F)n1.
What is the InChIKey of 3-tert-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is AVRZQAFCCIJRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3S2/c1-8(2,3)6-14-7(17-15-6)13-4-5-16-9(10,11)12/h4-5H2,1-3H3,(H,13,14,15).
What are the key properties of 3-tert-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine?
3-tert-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 285.36 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 104952706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).