2-methyl-2-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-2,3-diamine

C8H13F3N4S — CID 107306298

IUPAC2-methyl-2-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-2,3-diamine
SMILESCC(N)C(C)(C)Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H13F3N4S/c1-4(12)7(2,3)14-6-13-5(15-16-6)8(9,10)11/h4H,12H2,1-3H3,(H,13,14,15)
InChIKeyPZISYJLWYROOEB-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.09
Rot. Bonds3

About 2-methyl-2-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-2,3-diamine

2-methyl-2-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-2,3-diamine (PubChem CID 107306298) has the molecular formula C8H13F3N4S and a molecular weight of 254.28 g/mol. Its IUPAC name is 2-methyl-2-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-2,3-diamine.

Molecular Properties

Compound Name2-methyl-2-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-2,3-diamine
PubChem CID107306298
Molecular FormulaC8H13F3N4S
Molecular Weight254.28 g/mol
Exact Mass254.08
IUPAC Name2-methyl-2-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-2,3-diamine
SMILESCC(N)C(C)(C)Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H13F3N4S/c1-4(12)7(2,3)14-6-13-5(15-16-6)8(9,10)11/h4H,12H2,1-3H3,(H,13,14,15)
InChIKeyPZISYJLWYROOEB-UHFFFAOYSA-N
XLogP2.09
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304640
N-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65267701
N-propan-2-yl-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65268712
N-tert-butyl-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65268842
3-tert-butyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65271023
3-tert-butyl-N-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine
CID 65274379
3-propan-2-yl-N-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine
CID 65274381
N-propan-2-yl-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine
CID 79964615
N-tert-butyl-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine
CID 79964698
3-methyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine
CID 104854488
3-ethyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine
CID 104854524
3-propan-2-yl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine
CID 104854620

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-2,3-diamine?
The IUPAC name of 2-methyl-2-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-2,3-diamine (CID 107306298) is 2-methyl-2-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-2,3-diamine.
What is the SMILES notation for 2-methyl-2-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-2,3-diamine?
The canonical SMILES for 2-methyl-2-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-2,3-diamine is CC(N)C(C)(C)Nc1nc(C(F)(F)F)ns1.
What is the InChIKey of 2-methyl-2-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-2,3-diamine?
The InChIKey is PZISYJLWYROOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4S/c1-4(12)7(2,3)14-6-13-5(15-16-6)8(9,10)11/h4H,12H2,1-3H3,(H,13,14,15).
What are the key properties of 2-methyl-2-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-2,3-diamine?
2-methyl-2-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-2,3-diamine has a molecular weight of 254.28 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-2,3-diamine is sourced from PubChem (CID 107306298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).