N-(1,1-dioxothian-4-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

C8H10F3N3O2S2 — CID 107304731

IUPACN-(1,1-dioxothian-4-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESO=S1(=O)CCC(Nc2nc(C(F)(F)F)ns2)CC1
InChIInChI=1S/C8H10F3N3O2S2/c9-8(10,11)6-13-7(17-14-6)12-5-1-3-18(15,16)4-2-5/h5H,1-4H2,(H,12,13,14)
InChIKeyYBWRFRSPDGYHQW-UHFFFAOYSA-N
MW301.32 g/mol
LogP1.55
Rot. Bonds2

About N-(1,1-dioxothian-4-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

N-(1,1-dioxothian-4-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107304731) has the molecular formula C8H10F3N3O2S2 and a molecular weight of 301.32 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID107304731
Molecular FormulaC8H10F3N3O2S2
Molecular Weight301.32 g/mol
Exact Mass301.02
IUPAC NameN-(1,1-dioxothian-4-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESO=S1(=O)CCC(Nc2nc(C(F)(F)F)ns2)CC1
InChIInChI=1S/C8H10F3N3O2S2/c9-8(10,11)6-13-7(17-14-6)12-5-1-3-18(15,16)4-2-5/h5H,1-4H2,(H,12,13,14)
InChIKeyYBWRFRSPDGYHQW-UHFFFAOYSA-N
XLogP1.55
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(8S)-5,5-dioxo-5lambda6-thiaspiro[3.5]nonan-8-yl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 164631875
N-(2-ethylsulfonylethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 105779862
N-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304675
N-(2-methylsulfonylethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304751
N-(3-methylsulfonylpropyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304786
N-[(1,1-dioxothiolan-3-yl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304788
3-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propane-1-sulfonamide
CID 107304881
N-(1,1-dioxothian-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304964
N-(1-methylsulfonylpropan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304992
N-(2-methyl-2-methylsulfonylpropyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107305041
N-(thian-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107305058
N-(4-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107305144

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(1,1-dioxothian-4-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 107304731) is N-(1,1-dioxothian-4-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(1,1-dioxothian-4-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is O=S1(=O)CCC(Nc2nc(C(F)(F)F)ns2)CC1.
What is the InChIKey of N-(1,1-dioxothian-4-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is YBWRFRSPDGYHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2S2/c9-8(10,11)6-13-7(17-14-6)12-5-1-3-18(15,16)4-2-5/h5H,1-4H2,(H,12,13,14).
What are the key properties of N-(1,1-dioxothian-4-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-(1,1-dioxothian-4-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 301.32 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-4-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107304731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).