3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-1,1-difluoropropan-2-ol

C9H15F2N3OS — CID 104952794

IUPAC3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-1,1-difluoropropan-2-ol
SMILESCC(C)(C)c1nsc(NCC(O)C(F)F)n1
InChIInChI=1S/C9H15F2N3OS/c1-9(2,3)7-13-8(16-14-7)12-4-5(15)6(10)11/h5-6,15H,4H2,1-3H3,(H,12,13,14)
InChIKeyOVFJDNAZDOHABY-UHFFFAOYSA-N
MW251.30 g/mol
LogP1.87
Rot. Bonds4

About 3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-1,1-difluoropropan-2-ol

3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-1,1-difluoropropan-2-ol (PubChem CID 104952794) has the molecular formula C9H15F2N3OS and a molecular weight of 251.30 g/mol. Its IUPAC name is 3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-1,1-difluoropropan-2-ol.

Molecular Properties

Compound Name3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-1,1-difluoropropan-2-ol
PubChem CID104952794
Molecular FormulaC9H15F2N3OS
Molecular Weight251.30 g/mol
Exact Mass251.09
IUPAC Name3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-1,1-difluoropropan-2-ol
SMILESCC(C)(C)c1nsc(NCC(O)C(F)F)n1
InChIInChI=1S/C9H15F2N3OS/c1-9(2,3)7-13-8(16-14-7)12-4-5(15)6(10)11/h5-6,15H,4H2,1-3H3,(H,12,13,14)
InChIKeyOVFJDNAZDOHABY-UHFFFAOYSA-N
XLogP1.87
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-1,1-difluoropropan-2-ol?
The IUPAC name of 3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-1,1-difluoropropan-2-ol (CID 104952794) is 3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-1,1-difluoropropan-2-ol.
What is the SMILES notation for 3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-1,1-difluoropropan-2-ol?
The canonical SMILES for 3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-1,1-difluoropropan-2-ol is CC(C)(C)c1nsc(NCC(O)C(F)F)n1.
What is the InChIKey of 3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-1,1-difluoropropan-2-ol?
The InChIKey is OVFJDNAZDOHABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2N3OS/c1-9(2,3)7-13-8(16-14-7)12-4-5(15)6(10)11/h5-6,15H,4H2,1-3H3,(H,12,13,14).
What are the key properties of 3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-1,1-difluoropropan-2-ol?
3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-1,1-difluoropropan-2-ol has a molecular weight of 251.30 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-1,1-difluoropropan-2-ol is sourced from PubChem (CID 104952794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).