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

C9H15F3N4S — CID 107305458

IUPAC2-ethyl-1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,2-diamine
SMILESCCC(N)(CC)CNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H15F3N4S/c1-3-8(13,4-2)5-14-7-15-6(16-17-7)9(10,11)12/h3-5,13H2,1-2H3,(H,14,15,16)
InChIKeyDNNVWJSINHPVHJ-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.49
Rot. Bonds5

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

2-ethyl-1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,2-diamine (PubChem CID 107305458) has the molecular formula C9H15F3N4S and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-ethyl-1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,2-diamine.

Molecular Properties

Compound Name2-ethyl-1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,2-diamine
PubChem CID107305458
Molecular FormulaC9H15F3N4S
Molecular Weight268.31 g/mol
Exact Mass268.10
IUPAC Name2-ethyl-1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,2-diamine
SMILESCCC(N)(CC)CNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H15F3N4S/c1-3-8(13,4-2)5-14-7-15-6(16-17-7)9(10,11)12/h3-5,13H2,1-2H3,(H,14,15,16)
InChIKeyDNNVWJSINHPVHJ-UHFFFAOYSA-N
XLogP2.49
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,2-diamine?
The IUPAC name of 2-ethyl-1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,2-diamine (CID 107305458) is 2-ethyl-1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,2-diamine.
What is the SMILES notation for 2-ethyl-1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,2-diamine?
The canonical SMILES for 2-ethyl-1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,2-diamine is CCC(N)(CC)CNc1nc(C(F)(F)F)ns1.
What is the InChIKey of 2-ethyl-1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,2-diamine?
The InChIKey is DNNVWJSINHPVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4S/c1-3-8(13,4-2)5-14-7-15-6(16-17-7)9(10,11)12/h3-5,13H2,1-2H3,(H,14,15,16).
What are the key properties of 2-ethyl-1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,2-diamine?
2-ethyl-1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,2-diamine has a molecular weight of 268.31 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,2-diamine is sourced from PubChem (CID 107305458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).