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

C11H19N3O2S2 — CID 65271622

IUPAC3-tert-butyl-N-(1,1-dioxothian-4-yl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)c1nsc(NC2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C11H19N3O2S2/c1-11(2,3)9-13-10(17-14-9)12-8-4-6-18(15,16)7-5-8/h8H,4-7H2,1-3H3,(H,12,13,14)
InChIKeyPOKOMODJIUJVRV-UHFFFAOYSA-N
MW289.43 g/mol
LogP1.82
Rot. Bonds2

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

3-tert-butyl-N-(1,1-dioxothian-4-yl)-1,2,4-thiadiazol-5-amine (PubChem CID 65271622) has the molecular formula C11H19N3O2S2 and a molecular weight of 289.43 g/mol. Its IUPAC name is 3-tert-butyl-N-(1,1-dioxothian-4-yl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-tert-butyl-N-(1,1-dioxothian-4-yl)-1,2,4-thiadiazol-5-amine
PubChem CID65271622
Molecular FormulaC11H19N3O2S2
Molecular Weight289.43 g/mol
Exact Mass289.09
IUPAC Name3-tert-butyl-N-(1,1-dioxothian-4-yl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)c1nsc(NC2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C11H19N3O2S2/c1-11(2,3)9-13-10(17-14-9)12-8-4-6-18(15,16)7-5-8/h8H,4-7H2,1-3H3,(H,12,13,14)
InChIKeyPOKOMODJIUJVRV-UHFFFAOYSA-N
XLogP1.82
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-tert-butyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-1,2,4-thiadiazol-5-amine
CID 86801697
N-[(8S)-5,5-dioxo-5lambda6-thiaspiro[3.5]nonan-8-yl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 164629461
3-ethyl-N-[(1S)-1-(1-methylsulfonylcyclopropyl)ethyl]-1,2,4-thiadiazol-5-amine
CID 164635320
N-(1,1-dioxothian-4-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304731
N-(1,1-dioxothian-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304964
N-(1-oxothian-4-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107305150
N-(1,1-dioxothian-4-yl)-3-methyl-1,2,4-thiadiazol-5-amine
CID 65267447
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)-3-methyl-1,2,4-thiadiazol-5-amine
CID 65268370
N-cyclopropyl-3-(methylsulfonylmethyl)-1,2,4-thiadiazol-5-amine
CID 65268779
3-(methylsulfonylmethyl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 65269229

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-(1,1-dioxothian-4-yl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-tert-butyl-N-(1,1-dioxothian-4-yl)-1,2,4-thiadiazol-5-amine (CID 65271622) is 3-tert-butyl-N-(1,1-dioxothian-4-yl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-tert-butyl-N-(1,1-dioxothian-4-yl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-tert-butyl-N-(1,1-dioxothian-4-yl)-1,2,4-thiadiazol-5-amine is CC(C)(C)c1nsc(NC2CCS(=O)(=O)CC2)n1.
What is the InChIKey of 3-tert-butyl-N-(1,1-dioxothian-4-yl)-1,2,4-thiadiazol-5-amine?
The InChIKey is POKOMODJIUJVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S2/c1-11(2,3)9-13-10(17-14-9)12-8-4-6-18(15,16)7-5-8/h8H,4-7H2,1-3H3,(H,12,13,14).
What are the key properties of 3-tert-butyl-N-(1,1-dioxothian-4-yl)-1,2,4-thiadiazol-5-amine?
3-tert-butyl-N-(1,1-dioxothian-4-yl)-1,2,4-thiadiazol-5-amine has a molecular weight of 289.43 g/mol, XLogP of 1.82, 2 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-dioxothian-4-yl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65271622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).