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

C8H12F3N3S2 — CID 106430765

IUPAC3-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine
SMILESCCCc1nsc(NCCSC(F)(F)F)n1
InChIInChI=1S/C8H12F3N3S2/c1-2-3-6-13-7(16-14-6)12-4-5-15-8(9,10)11/h2-5H2,1H3,(H,12,13,14)
InChIKeyWSGZPEWUCDKFIK-UHFFFAOYSA-N
MW271.33 g/mol
LogP3.16
Rot. Bonds6

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

3-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine (PubChem CID 106430765) has the molecular formula C8H12F3N3S2 and a molecular weight of 271.33 g/mol. Its IUPAC name is 3-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine
PubChem CID106430765
Molecular FormulaC8H12F3N3S2
Molecular Weight271.33 g/mol
Exact Mass271.04
IUPAC Name3-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine
SMILESCCCc1nsc(NCCSC(F)(F)F)n1
InChIInChI=1S/C8H12F3N3S2/c1-2-3-6-13-7(16-14-6)12-4-5-15-8(9,10)11/h2-5H2,1H3,(H,12,13,14)
InChIKeyWSGZPEWUCDKFIK-UHFFFAOYSA-N
XLogP3.16
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.33
LogP ≤ 53.16
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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Frequently Asked Questions

What is the IUPAC name of 3-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine (CID 106430765) is 3-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine is CCCc1nsc(NCCSC(F)(F)F)n1.
What is the InChIKey of 3-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is WSGZPEWUCDKFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3S2/c1-2-3-6-13-7(16-14-6)12-4-5-15-8(9,10)11/h2-5H2,1H3,(H,12,13,14).
What are the key properties of 3-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine?
3-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 271.33 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 106430765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).