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

C7H10F3N3S — CID 104854488

IUPAC3-methyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine
SMILESCc1nsc(NC(C)CC(F)(F)F)n1
InChIInChI=1S/C7H10F3N3S/c1-4(3-7(8,9)10)11-6-12-5(2)13-14-6/h4H,3H2,1-2H3,(H,11,12,13)
InChIKeyPILBARJCDPSCPZ-UHFFFAOYSA-N
MW225.24 g/mol
LogP2.60
Rot. Bonds3

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

3-methyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine (PubChem CID 104854488) has the molecular formula C7H10F3N3S and a molecular weight of 225.24 g/mol. Its IUPAC name is 3-methyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-methyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine
PubChem CID104854488
Molecular FormulaC7H10F3N3S
Molecular Weight225.24 g/mol
Exact Mass225.05
IUPAC Name3-methyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine
SMILESCc1nsc(NC(C)CC(F)(F)F)n1
InChIInChI=1S/C7H10F3N3S/c1-4(3-7(8,9)10)11-6-12-5(2)13-14-6/h4H,3H2,1-2H3,(H,11,12,13)
InChIKeyPILBARJCDPSCPZ-UHFFFAOYSA-N
XLogP2.60
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-methyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine (CID 104854488) is 3-methyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-methyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-methyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine is Cc1nsc(NC(C)CC(F)(F)F)n1.
What is the InChIKey of 3-methyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine?
The InChIKey is PILBARJCDPSCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3S/c1-4(3-7(8,9)10)11-6-12-5(2)13-14-6/h4H,3H2,1-2H3,(H,11,12,13).
What are the key properties of 3-methyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine?
3-methyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine has a molecular weight of 225.24 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 104854488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).