N-(2-methylpropyl)-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine

C9H14F3N3S — CID 79964699

IUPACN-(2-methylpropyl)-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)CNc1nc(CCC(F)(F)F)ns1
InChIInChI=1S/C9H14F3N3S/c1-6(2)5-13-8-14-7(15-16-8)3-4-9(10,11)12/h6H,3-5H2,1-2H3,(H,13,14,15)
InChIKeySOUROBQAKKCDIF-UHFFFAOYSA-N
MW253.29 g/mol
LogP3.10
Rot. Bonds5

About N-(2-methylpropyl)-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine

N-(2-methylpropyl)-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine (PubChem CID 79964699) has the molecular formula C9H14F3N3S and a molecular weight of 253.29 g/mol. Its IUPAC name is N-(2-methylpropyl)-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(2-methylpropyl)-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine
PubChem CID79964699
Molecular FormulaC9H14F3N3S
Molecular Weight253.29 g/mol
Exact Mass253.09
IUPAC NameN-(2-methylpropyl)-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)CNc1nc(CCC(F)(F)F)ns1
InChIInChI=1S/C9H14F3N3S/c1-6(2)5-13-8-14-7(15-16-8)3-4-9(10,11)12/h6H,3-5H2,1-2H3,(H,13,14,15)
InChIKeySOUROBQAKKCDIF-UHFFFAOYSA-N
XLogP3.10
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(2-methylpropyl)-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine (CID 79964699) is N-(2-methylpropyl)-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(2-methylpropyl)-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(2-methylpropyl)-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine is CC(C)CNc1nc(CCC(F)(F)F)ns1.
What is the InChIKey of N-(2-methylpropyl)-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is SOUROBQAKKCDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3S/c1-6(2)5-13-8-14-7(15-16-8)3-4-9(10,11)12/h6H,3-5H2,1-2H3,(H,13,14,15).
What are the key properties of N-(2-methylpropyl)-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine?
N-(2-methylpropyl)-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 253.29 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 79964699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).