N-(3,3-dimethylbutan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

C9H14F3N3S — CID 114449759

IUPACN-(3,3-dimethylbutan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCC(Nc1nnc(C(F)(F)F)s1)C(C)(C)C
InChIInChI=1S/C9H14F3N3S/c1-5(8(2,3)4)13-7-15-14-6(16-7)9(10,11)12/h5H,1-4H3,(H,13,15)
InChIKeyBVGKTCJHCFNBIR-UHFFFAOYSA-N
MW253.29 g/mol
LogP3.40
Rot. Bonds2

About N-(3,3-dimethylbutan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

N-(3,3-dimethylbutan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 114449759) has the molecular formula C9H14F3N3S and a molecular weight of 253.29 g/mol. Its IUPAC name is N-(3,3-dimethylbutan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(3,3-dimethylbutan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID114449759
Molecular FormulaC9H14F3N3S
Molecular Weight253.29 g/mol
Exact Mass253.09
IUPAC NameN-(3,3-dimethylbutan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCC(Nc1nnc(C(F)(F)F)s1)C(C)(C)C
InChIInChI=1S/C9H14F3N3S/c1-5(8(2,3)4)13-7-15-14-6(16-7)9(10,11)12/h5H,1-4H3,(H,13,15)
InChIKeyBVGKTCJHCFNBIR-UHFFFAOYSA-N
XLogP3.40
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(3,3-dimethylbutan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-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 N-(3,3-dimethylbutan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(3,3-dimethylbutan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 114449759) is N-(3,3-dimethylbutan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(3,3-dimethylbutan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(3,3-dimethylbutan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is CC(Nc1nnc(C(F)(F)F)s1)C(C)(C)C.
What is the InChIKey of N-(3,3-dimethylbutan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is BVGKTCJHCFNBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3S/c1-5(8(2,3)4)13-7-15-14-6(16-7)9(10,11)12/h5H,1-4H3,(H,13,15).
What are the key properties of N-(3,3-dimethylbutan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-(3,3-dimethylbutan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 253.29 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 114449759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).