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

C9H15F2N3OS — CID 103151219

IUPAC3-[2-(2,2-difluoroethoxy)ethyl]-N-propan-2-yl-1,2,4-thiadiazol-5-amine
SMILESCC(C)Nc1nc(CCOCC(F)F)ns1
InChIInChI=1S/C9H15F2N3OS/c1-6(2)12-9-13-8(14-16-9)3-4-15-5-7(10)11/h6-7H,3-5H2,1-2H3,(H,12,13,14)
InChIKeyITMNJIURAAUIEF-UHFFFAOYSA-N
MW251.30 g/mol
LogP2.18
Rot. Bonds7

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

3-[2-(2,2-difluoroethoxy)ethyl]-N-propan-2-yl-1,2,4-thiadiazol-5-amine (PubChem CID 103151219) 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-propan-2-yl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-[2-(2,2-difluoroethoxy)ethyl]-N-propan-2-yl-1,2,4-thiadiazol-5-amine
PubChem CID103151219
Molecular FormulaC9H15F2N3OS
Molecular Weight251.30 g/mol
Exact Mass251.09
IUPAC Name3-[2-(2,2-difluoroethoxy)ethyl]-N-propan-2-yl-1,2,4-thiadiazol-5-amine
SMILESCC(C)Nc1nc(CCOCC(F)F)ns1
InChIInChI=1S/C9H15F2N3OS/c1-6(2)12-9-13-8(14-16-9)3-4-15-5-7(10)11/h6-7H,3-5H2,1-2H3,(H,12,13,14)
InChIKeyITMNJIURAAUIEF-UHFFFAOYSA-N
XLogP2.18
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-difluoroethoxy)ethyl]-N-propan-2-yl-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-[2-(2,2-difluoroethoxy)ethyl]-N-propan-2-yl-1,2,4-thiadiazol-5-amine (CID 103151219) is 3-[2-(2,2-difluoroethoxy)ethyl]-N-propan-2-yl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-[2-(2,2-difluoroethoxy)ethyl]-N-propan-2-yl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-[2-(2,2-difluoroethoxy)ethyl]-N-propan-2-yl-1,2,4-thiadiazol-5-amine is CC(C)Nc1nc(CCOCC(F)F)ns1.
What is the InChIKey of 3-[2-(2,2-difluoroethoxy)ethyl]-N-propan-2-yl-1,2,4-thiadiazol-5-amine?
The InChIKey is ITMNJIURAAUIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2N3OS/c1-6(2)12-9-13-8(14-16-9)3-4-15-5-7(10)11/h6-7H,3-5H2,1-2H3,(H,12,13,14).
What are the key properties of 3-[2-(2,2-difluoroethoxy)ethyl]-N-propan-2-yl-1,2,4-thiadiazol-5-amine?
3-[2-(2,2-difluoroethoxy)ethyl]-N-propan-2-yl-1,2,4-thiadiazol-5-amine has a molecular weight of 251.30 g/mol, XLogP of 2.18, 7 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-propan-2-yl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 103151219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).