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

C8H12F3N3S2 — CID 103894462

IUPAC3-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine
SMILESCC(C)c1nsc(NCCSC(F)(F)F)n1
InChIInChI=1S/C8H12F3N3S2/c1-5(2)6-13-7(16-14-6)12-3-4-15-8(9,10)11/h5H,3-4H2,1-2H3,(H,12,13,14)
InChIKeyQNRXVQHGJYUVDY-UHFFFAOYSA-N
MW271.33 g/mol
LogP3.33
Rot. Bonds5

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

3-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine (PubChem CID 103894462) has the molecular formula C8H12F3N3S2 and a molecular weight of 271.33 g/mol. Its IUPAC name is 3-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine
PubChem CID103894462
Molecular FormulaC8H12F3N3S2
Molecular Weight271.33 g/mol
Exact Mass271.04
IUPAC Name3-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine
SMILESCC(C)c1nsc(NCCSC(F)(F)F)n1
InChIInChI=1S/C8H12F3N3S2/c1-5(2)6-13-7(16-14-6)12-3-4-15-8(9,10)11/h5H,3-4H2,1-2H3,(H,12,13,14)
InChIKeyQNRXVQHGJYUVDY-UHFFFAOYSA-N
XLogP3.33
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.33
LogP ≤ 53.33
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-propan-2-yl-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65268712
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-propyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65271079
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

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine (CID 103894462) is 3-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine is CC(C)c1nsc(NCCSC(F)(F)F)n1.
What is the InChIKey of 3-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is QNRXVQHGJYUVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3S2/c1-5(2)6-13-7(16-14-6)12-3-4-15-8(9,10)11/h5H,3-4H2,1-2H3,(H,12,13,14).
What are the key properties of 3-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine?
3-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 271.33 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 103894462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).