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

C10H19N3O2S2 — CID 65271704

IUPAC3-tert-butyl-N-(3-methylsulfonylpropyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)c1nsc(NCCCS(C)(=O)=O)n1
InChIInChI=1S/C10H19N3O2S2/c1-10(2,3)8-12-9(16-13-8)11-6-5-7-17(4,14)15/h5-7H2,1-4H3,(H,11,12,13)
InChIKeyWYACTWKHANMRRH-UHFFFAOYSA-N
MW277.41 g/mol
LogP1.68
Rot. Bonds5

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

3-tert-butyl-N-(3-methylsulfonylpropyl)-1,2,4-thiadiazol-5-amine (PubChem CID 65271704) has the molecular formula C10H19N3O2S2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 3-tert-butyl-N-(3-methylsulfonylpropyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-tert-butyl-N-(3-methylsulfonylpropyl)-1,2,4-thiadiazol-5-amine
PubChem CID65271704
Molecular FormulaC10H19N3O2S2
Molecular Weight277.41 g/mol
Exact Mass277.09
IUPAC Name3-tert-butyl-N-(3-methylsulfonylpropyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)c1nsc(NCCCS(C)(=O)=O)n1
InChIInChI=1S/C10H19N3O2S2/c1-10(2,3)8-12-9(16-13-8)11-6-5-7-17(4,14)15/h5-7H2,1-4H3,(H,11,12,13)
InChIKeyWYACTWKHANMRRH-UHFFFAOYSA-N
XLogP1.68
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-(3-methylsulfonylpropyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-tert-butyl-N-(3-methylsulfonylpropyl)-1,2,4-thiadiazol-5-amine (CID 65271704) is 3-tert-butyl-N-(3-methylsulfonylpropyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-tert-butyl-N-(3-methylsulfonylpropyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-tert-butyl-N-(3-methylsulfonylpropyl)-1,2,4-thiadiazol-5-amine is CC(C)(C)c1nsc(NCCCS(C)(=O)=O)n1.
What is the InChIKey of 3-tert-butyl-N-(3-methylsulfonylpropyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is WYACTWKHANMRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O2S2/c1-10(2,3)8-12-9(16-13-8)11-6-5-7-17(4,14)15/h5-7H2,1-4H3,(H,11,12,13).
What are the key properties of 3-tert-butyl-N-(3-methylsulfonylpropyl)-1,2,4-thiadiazol-5-amine?
3-tert-butyl-N-(3-methylsulfonylpropyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 277.41 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-(3-methylsulfonylpropyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65271704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).