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

C6H8F3N5OS — CID 21298772

IUPAC1-[3-(hydroxymethyl)-1,2,4-thiadiazol-5-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESN/C(=N\CC(F)(F)F)Nc1nc(CO)ns1
InChIInChI=1S/C6H8F3N5OS/c7-6(8,9)2-11-4(10)13-5-12-3(1-15)14-16-5/h15H,1-2H2,(H3,10,11,12,13,14)
InChIKeyHYMFZSBUWKKBRW-UHFFFAOYSA-N
MW255.22 g/mol
LogP0.32
Rot. Bonds3

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

1-[3-(hydroxymethyl)-1,2,4-thiadiazol-5-yl]-2-(2,2,2-trifluoroethyl)guanidine (PubChem CID 21298772) has the molecular formula C6H8F3N5OS and a molecular weight of 255.22 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)-1,2,4-thiadiazol-5-yl]-2-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)-1,2,4-thiadiazol-5-yl]-2-(2,2,2-trifluoroethyl)guanidine
PubChem CID21298772
Molecular FormulaC6H8F3N5OS
Molecular Weight255.22 g/mol
Exact Mass255.04
IUPAC Name1-[3-(hydroxymethyl)-1,2,4-thiadiazol-5-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESN/C(=N\CC(F)(F)F)Nc1nc(CO)ns1
InChIInChI=1S/C6H8F3N5OS/c7-6(8,9)2-11-4(10)13-5-12-3(1-15)14-16-5/h15H,1-2H2,(H3,10,11,12,13,14)
InChIKeyHYMFZSBUWKKBRW-UHFFFAOYSA-N
XLogP0.32
TPSA96.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(hydroxymethyl)-1,2,4-thiadiazol-5-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 1-[3-(hydroxymethyl)-1,2,4-thiadiazol-5-yl]-2-(2,2,2-trifluoroethyl)guanidine (CID 21298772) is 1-[3-(hydroxymethyl)-1,2,4-thiadiazol-5-yl]-2-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 1-[3-(hydroxymethyl)-1,2,4-thiadiazol-5-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 1-[3-(hydroxymethyl)-1,2,4-thiadiazol-5-yl]-2-(2,2,2-trifluoroethyl)guanidine is N/C(=N\CC(F)(F)F)Nc1nc(CO)ns1.
What is the InChIKey of 1-[3-(hydroxymethyl)-1,2,4-thiadiazol-5-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is HYMFZSBUWKKBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N5OS/c7-6(8,9)2-11-4(10)13-5-12-3(1-15)14-16-5/h15H,1-2H2,(H3,10,11,12,13,14).
What are the key properties of 1-[3-(hydroxymethyl)-1,2,4-thiadiazol-5-yl]-2-(2,2,2-trifluoroethyl)guanidine?
1-[3-(hydroxymethyl)-1,2,4-thiadiazol-5-yl]-2-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 255.22 g/mol, XLogP of 0.32, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)-1,2,4-thiadiazol-5-yl]-2-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 21298772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).