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

C6H8F3N3S2 — CID 103894459

IUPAC3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine
SMILESCc1nsc(NCCSC(F)(F)F)n1
InChIInChI=1S/C6H8F3N3S2/c1-4-11-5(14-12-4)10-2-3-13-6(7,8)9/h2-3H2,1H3,(H,10,11,12)
InChIKeyPORVOGFQVRRJCV-UHFFFAOYSA-N
MW243.28 g/mol
LogP2.51
Rot. Bonds4

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

3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine (PubChem CID 103894459) has the molecular formula C6H8F3N3S2 and a molecular weight of 243.28 g/mol. Its IUPAC name is 3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine
PubChem CID103894459
Molecular FormulaC6H8F3N3S2
Molecular Weight243.28 g/mol
Exact Mass243.01
IUPAC Name3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine
SMILESCc1nsc(NCCSC(F)(F)F)n1
InChIInChI=1S/C6H8F3N3S2/c1-4-11-5(14-12-4)10-2-3-13-6(7,8)9/h2-3H2,1H3,(H,10,11,12)
InChIKeyPORVOGFQVRRJCV-UHFFFAOYSA-N
XLogP2.51
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 52.51
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

1-[3-[2-[(4-Amino-1-oxo-1,2,5-thiadiazol-3-yl)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 20217065
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
2-cyano-1-methyl-1-[2-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine
CID 57108936
N-propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304640
N-ethyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304649
5-[2-(2,2,2-Trifluoroethyl)guanidino]-3-[2-(3-cyano-2-methylisothioureido)ethylthiomethyl]-1,2,4-thiadiazole
CID 131712891
3-methyl-N-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine
CID 65268223
3-methyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65268372
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-ethyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65271080

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine (CID 103894459) is 3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine is Cc1nsc(NCCSC(F)(F)F)n1.
What is the InChIKey of 3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is PORVOGFQVRRJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3S2/c1-4-11-5(14-12-4)10-2-3-13-6(7,8)9/h2-3H2,1H3,(H,10,11,12).
What are the key properties of 3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine?
3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 243.28 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 103894459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).