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

C7H8F3N3O2S2 — CID 107304675

IUPACN-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESO=S1(=O)CCC(Nc2nc(C(F)(F)F)ns2)C1
InChIInChI=1S/C7H8F3N3O2S2/c8-7(9,10)5-12-6(16-13-5)11-4-1-2-17(14,15)3-4/h4H,1-3H2,(H,11,12,13)
InChIKeyMVRGVCCQAGYUQZ-UHFFFAOYSA-N
MW287.29 g/mol
LogP1.16
Rot. Bonds2

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

N-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107304675) has the molecular formula C7H8F3N3O2S2 and a molecular weight of 287.29 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID107304675
Molecular FormulaC7H8F3N3O2S2
Molecular Weight287.29 g/mol
Exact Mass287.00
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESO=S1(=O)CCC(Nc2nc(C(F)(F)F)ns2)C1
InChIInChI=1S/C7H8F3N3O2S2/c8-7(9,10)5-12-6(16-13-5)11-4-1-2-17(14,15)3-4/h4H,1-3H2,(H,11,12,13)
InChIKeyMVRGVCCQAGYUQZ-UHFFFAOYSA-N
XLogP1.16
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 107304675) is N-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is O=S1(=O)CCC(Nc2nc(C(F)(F)F)ns2)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is MVRGVCCQAGYUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O2S2/c8-7(9,10)5-12-6(16-13-5)11-4-1-2-17(14,15)3-4/h4H,1-3H2,(H,11,12,13).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 287.29 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107304675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).