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

C10H16F3N3S — CID 104952839

IUPAC3-tert-butyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine
SMILESCC(CC(F)(F)F)Nc1nc(C(C)(C)C)ns1
InChIInChI=1S/C10H16F3N3S/c1-6(5-10(11,12)13)14-8-15-7(16-17-8)9(2,3)4/h6H,5H2,1-4H3,(H,14,15,16)
InChIKeyOCNHMPMATYXNHH-UHFFFAOYSA-N
MW267.32 g/mol
LogP3.59
Rot. Bonds3

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

3-tert-butyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine (PubChem CID 104952839) has the molecular formula C10H16F3N3S and a molecular weight of 267.32 g/mol. Its IUPAC name is 3-tert-butyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-tert-butyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine
PubChem CID104952839
Molecular FormulaC10H16F3N3S
Molecular Weight267.32 g/mol
Exact Mass267.10
IUPAC Name3-tert-butyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine
SMILESCC(CC(F)(F)F)Nc1nc(C(C)(C)C)ns1
InChIInChI=1S/C10H16F3N3S/c1-6(5-10(11,12)13)14-8-15-7(16-17-8)9(2,3)4/h6H,5H2,1-4H3,(H,14,15,16)
InChIKeyOCNHMPMATYXNHH-UHFFFAOYSA-N
XLogP3.59
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-tert-butyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine (CID 104952839) is 3-tert-butyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-tert-butyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-tert-butyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine is CC(CC(F)(F)F)Nc1nc(C(C)(C)C)ns1.
What is the InChIKey of 3-tert-butyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine?
The InChIKey is OCNHMPMATYXNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3S/c1-6(5-10(11,12)13)14-8-15-7(16-17-8)9(2,3)4/h6H,5H2,1-4H3,(H,14,15,16).
What are the key properties of 3-tert-butyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine?
3-tert-butyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine has a molecular weight of 267.32 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 104952839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).