3-propan-2-yl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine

C9H14F3N3S — CID 104854620

IUPAC3-propan-2-yl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine
SMILESCC(CC(F)(F)F)Nc1nc(C(C)C)ns1
InChIInChI=1S/C9H14F3N3S/c1-5(2)7-14-8(16-15-7)13-6(3)4-9(10,11)12/h5-6H,4H2,1-3H3,(H,13,14,15)
InChIKeyCNXHFOAZXIIYAM-UHFFFAOYSA-N
MW253.29 g/mol
LogP3.41
Rot. Bonds4

About 3-propan-2-yl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine

3-propan-2-yl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine (PubChem CID 104854620) has the molecular formula C9H14F3N3S and a molecular weight of 253.29 g/mol. Its IUPAC name is 3-propan-2-yl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-propan-2-yl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine
PubChem CID104854620
Molecular FormulaC9H14F3N3S
Molecular Weight253.29 g/mol
Exact Mass253.09
IUPAC Name3-propan-2-yl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine
SMILESCC(CC(F)(F)F)Nc1nc(C(C)C)ns1
InChIInChI=1S/C9H14F3N3S/c1-5(2)7-14-8(16-15-7)13-6(3)4-9(10,11)12/h5-6H,4H2,1-3H3,(H,13,14,15)
InChIKeyCNXHFOAZXIIYAM-UHFFFAOYSA-N
XLogP3.41
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-propan-2-yl-N-(4,4,4-trifluorobutan-2-yl)-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-propan-2-yl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-propan-2-yl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine (CID 104854620) is 3-propan-2-yl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-propan-2-yl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-propan-2-yl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine is CC(CC(F)(F)F)Nc1nc(C(C)C)ns1.
What is the InChIKey of 3-propan-2-yl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine?
The InChIKey is CNXHFOAZXIIYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3S/c1-5(2)7-14-8(16-15-7)13-6(3)4-9(10,11)12/h5-6H,4H2,1-3H3,(H,13,14,15).
What are the key properties of 3-propan-2-yl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine?
3-propan-2-yl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine has a molecular weight of 253.29 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 104854620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).