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

C9H15F2N3OS — CID 103151217

IUPAC3-[2-(2,2-difluoroethoxy)ethyl]-N-propyl-1,2,4-thiadiazol-5-amine
SMILESCCCNc1nc(CCOCC(F)F)ns1
InChIInChI=1S/C9H15F2N3OS/c1-2-4-12-9-13-8(14-16-9)3-5-15-6-7(10)11/h7H,2-6H2,1H3,(H,12,13,14)
InChIKeyQLVVXMMVZPIIAA-UHFFFAOYSA-N
MW251.30 g/mol
LogP2.18
Rot. Bonds8

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

3-[2-(2,2-difluoroethoxy)ethyl]-N-propyl-1,2,4-thiadiazol-5-amine (PubChem CID 103151217) has the molecular formula C9H15F2N3OS and a molecular weight of 251.30 g/mol. Its IUPAC name is 3-[2-(2,2-difluoroethoxy)ethyl]-N-propyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-[2-(2,2-difluoroethoxy)ethyl]-N-propyl-1,2,4-thiadiazol-5-amine
PubChem CID103151217
Molecular FormulaC9H15F2N3OS
Molecular Weight251.30 g/mol
Exact Mass251.09
IUPAC Name3-[2-(2,2-difluoroethoxy)ethyl]-N-propyl-1,2,4-thiadiazol-5-amine
SMILESCCCNc1nc(CCOCC(F)F)ns1
InChIInChI=1S/C9H15F2N3OS/c1-2-4-12-9-13-8(14-16-9)3-5-15-6-7(10)11/h7H,2-6H2,1H3,(H,12,13,14)
InChIKeyQLVVXMMVZPIIAA-UHFFFAOYSA-N
XLogP2.18
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-(2,2-difluoroethoxy)ethyl]-N-propyl-1,2,4-thiadiazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-difluoroethoxy)ethyl]-N-propyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-[2-(2,2-difluoroethoxy)ethyl]-N-propyl-1,2,4-thiadiazol-5-amine (CID 103151217) is 3-[2-(2,2-difluoroethoxy)ethyl]-N-propyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-[2-(2,2-difluoroethoxy)ethyl]-N-propyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-[2-(2,2-difluoroethoxy)ethyl]-N-propyl-1,2,4-thiadiazol-5-amine is CCCNc1nc(CCOCC(F)F)ns1.
What is the InChIKey of 3-[2-(2,2-difluoroethoxy)ethyl]-N-propyl-1,2,4-thiadiazol-5-amine?
The InChIKey is QLVVXMMVZPIIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2N3OS/c1-2-4-12-9-13-8(14-16-9)3-5-15-6-7(10)11/h7H,2-6H2,1H3,(H,12,13,14).
What are the key properties of 3-[2-(2,2-difluoroethoxy)ethyl]-N-propyl-1,2,4-thiadiazol-5-amine?
3-[2-(2,2-difluoroethoxy)ethyl]-N-propyl-1,2,4-thiadiazol-5-amine has a molecular weight of 251.30 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-difluoroethoxy)ethyl]-N-propyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 103151217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).