3-tert-butyl-N-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-thiadiazol-5-amine

C11H19N3O2S2 — CID 65271070

IUPAC3-tert-butyl-N-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)c1nsc(NCC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C11H19N3O2S2/c1-11(2,3)9-13-10(17-14-9)12-6-8-4-5-18(15,16)7-8/h8H,4-7H2,1-3H3,(H,12,13,14)
InChIKeyXFXGGFFWTRJZDM-UHFFFAOYSA-N
MW289.43 g/mol
LogP1.68
Rot. Bonds3

About 3-tert-butyl-N-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-thiadiazol-5-amine

3-tert-butyl-N-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-thiadiazol-5-amine (PubChem CID 65271070) has the molecular formula C11H19N3O2S2 and a molecular weight of 289.43 g/mol. Its IUPAC name is 3-tert-butyl-N-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-tert-butyl-N-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-thiadiazol-5-amine
PubChem CID65271070
Molecular FormulaC11H19N3O2S2
Molecular Weight289.43 g/mol
Exact Mass289.09
IUPAC Name3-tert-butyl-N-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)c1nsc(NCC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C11H19N3O2S2/c1-11(2,3)9-13-10(17-14-9)12-6-8-4-5-18(15,16)7-8/h8H,4-7H2,1-3H3,(H,12,13,14)
InChIKeyXFXGGFFWTRJZDM-UHFFFAOYSA-N
XLogP1.68
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-(2-Methylpropyl)-1,2,4-thiadiazol-5-yl]amino]ethanesulfonamide
CID 132351371
3-ethyl-N-[(1S)-1-(1-methylsulfonylcyclopropyl)ethyl]-1,2,4-thiadiazol-5-amine
CID 164635320
N-[(1,1-dioxothiolan-3-yl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304788
N-[(1,1-dioxothiolan-2-yl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 113943979
N-(2-methylpropyl)-3-(methylsulfonylmethyl)-1,2,4-thiadiazol-5-amine
CID 65268232
3-methyl-N-(3-methylsulfonylpropyl)-1,2,4-thiadiazol-5-amine
CID 65268266
N-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-1,2,4-thiadiazol-5-amine
CID 65268321
N-(1,1-dioxothiolan-3-yl)-3-methyl-1,2,4-thiadiazol-5-amine
CID 65268370
3-ethyl-N-(3-methylsulfonylpropyl)-1,2,4-thiadiazol-5-amine
CID 65270902
3-tert-butyl-N-(2-methylsulfonylethyl)-1,2,4-thiadiazol-5-amine
CID 65271056
N-(2-methylsulfonylethyl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 65271058
3-cyclopropyl-N-(2-methylsulfonylethyl)-1,2,4-thiadiazol-5-amine
CID 65271059

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-tert-butyl-N-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-thiadiazol-5-amine (CID 65271070) is 3-tert-butyl-N-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-tert-butyl-N-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-tert-butyl-N-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-thiadiazol-5-amine is CC(C)(C)c1nsc(NCC2CCS(=O)(=O)C2)n1.
What is the InChIKey of 3-tert-butyl-N-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is XFXGGFFWTRJZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S2/c1-11(2,3)9-13-10(17-14-9)12-6-8-4-5-18(15,16)7-8/h8H,4-7H2,1-3H3,(H,12,13,14).
What are the key properties of 3-tert-butyl-N-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-thiadiazol-5-amine?
3-tert-butyl-N-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 289.43 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65271070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).