1-[3-(2-aminoethylsulfanylmethyl)-1,2,4-thiadiazol-5-yl]-2-(2,2,2-trifluoroethyl)guanidine

C8H13F3N6S2 — CID 21298866

IUPAC1-[3-(2-aminoethylsulfanylmethyl)-1,2,4-thiadiazol-5-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESNCCSCc1nsc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C8H13F3N6S2/c9-8(10,11)4-14-6(13)16-7-15-5(17-19-7)3-18-2-1-12/h1-4,12H2,(H3,13,14,15,16,17)
InChIKeyJQEXWJNXXXXODH-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.02
Rot. Bonds6

About 1-[3-(2-aminoethylsulfanylmethyl)-1,2,4-thiadiazol-5-yl]-2-(2,2,2-trifluoroethyl)guanidine

1-[3-(2-aminoethylsulfanylmethyl)-1,2,4-thiadiazol-5-yl]-2-(2,2,2-trifluoroethyl)guanidine (PubChem CID 21298866) has the molecular formula C8H13F3N6S2 and a molecular weight of 314.36 g/mol. Its IUPAC name is 1-[3-(2-aminoethylsulfanylmethyl)-1,2,4-thiadiazol-5-yl]-2-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name1-[3-(2-aminoethylsulfanylmethyl)-1,2,4-thiadiazol-5-yl]-2-(2,2,2-trifluoroethyl)guanidine
PubChem CID21298866
Molecular FormulaC8H13F3N6S2
Molecular Weight314.36 g/mol
Exact Mass314.06
IUPAC Name1-[3-(2-aminoethylsulfanylmethyl)-1,2,4-thiadiazol-5-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESNCCSCc1nsc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C8H13F3N6S2/c9-8(10,11)4-14-6(13)16-7-15-5(17-19-7)3-18-2-1-12/h1-4,12H2,(H3,13,14,15,16,17)
InChIKeyJQEXWJNXXXXODH-UHFFFAOYSA-N
XLogP1.02
TPSA102.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-aminoethylsulfanylmethyl)-1,2,4-thiadiazol-5-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 1-[3-(2-aminoethylsulfanylmethyl)-1,2,4-thiadiazol-5-yl]-2-(2,2,2-trifluoroethyl)guanidine (CID 21298866) is 1-[3-(2-aminoethylsulfanylmethyl)-1,2,4-thiadiazol-5-yl]-2-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 1-[3-(2-aminoethylsulfanylmethyl)-1,2,4-thiadiazol-5-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 1-[3-(2-aminoethylsulfanylmethyl)-1,2,4-thiadiazol-5-yl]-2-(2,2,2-trifluoroethyl)guanidine is NCCSCc1nsc(N/C(N)=N/CC(F)(F)F)n1.
What is the InChIKey of 1-[3-(2-aminoethylsulfanylmethyl)-1,2,4-thiadiazol-5-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is JQEXWJNXXXXODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N6S2/c9-8(10,11)4-14-6(13)16-7-15-5(17-19-7)3-18-2-1-12/h1-4,12H2,(H3,13,14,15,16,17).
What are the key properties of 1-[3-(2-aminoethylsulfanylmethyl)-1,2,4-thiadiazol-5-yl]-2-(2,2,2-trifluoroethyl)guanidine?
1-[3-(2-aminoethylsulfanylmethyl)-1,2,4-thiadiazol-5-yl]-2-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 314.36 g/mol, XLogP of 1.02, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-aminoethylsulfanylmethyl)-1,2,4-thiadiazol-5-yl]-2-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 21298866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).