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

C8H15N3O2S2 — CID 65268504

IUPACN-tert-butyl-3-(methylsulfonylmethyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)Nc1nc(CS(C)(=O)=O)ns1
InChIInChI=1S/C8H15N3O2S2/c1-8(2,3)10-7-9-6(11-14-7)5-15(4,12)13/h5H2,1-4H3,(H,9,10,11)
InChIKeyVQWBLICPOCPYGU-UHFFFAOYSA-N
MW249.36 g/mol
LogP1.29
Rot. Bonds3

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

N-tert-butyl-3-(methylsulfonylmethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 65268504) has the molecular formula C8H15N3O2S2 and a molecular weight of 249.36 g/mol. Its IUPAC name is N-tert-butyl-3-(methylsulfonylmethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-tert-butyl-3-(methylsulfonylmethyl)-1,2,4-thiadiazol-5-amine
PubChem CID65268504
Molecular FormulaC8H15N3O2S2
Molecular Weight249.36 g/mol
Exact Mass249.06
IUPAC NameN-tert-butyl-3-(methylsulfonylmethyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)Nc1nc(CS(C)(=O)=O)ns1
InChIInChI=1S/C8H15N3O2S2/c1-8(2,3)10-7-9-6(11-14-7)5-15(4,12)13/h5H2,1-4H3,(H,9,10,11)
InChIKeyVQWBLICPOCPYGU-UHFFFAOYSA-N
XLogP1.29
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-(methylsulfonylmethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-tert-butyl-3-(methylsulfonylmethyl)-1,2,4-thiadiazol-5-amine (CID 65268504) is N-tert-butyl-3-(methylsulfonylmethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-tert-butyl-3-(methylsulfonylmethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-tert-butyl-3-(methylsulfonylmethyl)-1,2,4-thiadiazol-5-amine is CC(C)(C)Nc1nc(CS(C)(=O)=O)ns1.
What is the InChIKey of N-tert-butyl-3-(methylsulfonylmethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is VQWBLICPOCPYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O2S2/c1-8(2,3)10-7-9-6(11-14-7)5-15(4,12)13/h5H2,1-4H3,(H,9,10,11).
What are the key properties of N-tert-butyl-3-(methylsulfonylmethyl)-1,2,4-thiadiazol-5-amine?
N-tert-butyl-3-(methylsulfonylmethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 249.36 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-(methylsulfonylmethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65268504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).