2-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]-2-ethylbutan-1-ol

C13H25N3OS — CID 104952808

IUPAC2-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]-2-ethylbutan-1-ol
SMILESCCC(CC)(CO)CNc1nc(C(C)(C)C)ns1
InChIInChI=1S/C13H25N3OS/c1-6-13(7-2,9-17)8-14-11-15-10(16-18-11)12(3,4)5/h17H,6-9H2,1-5H3,(H,14,15,16)
InChIKeyIJTIFPPWSKTQJR-UHFFFAOYSA-N
MW271.43 g/mol
LogP3.05
Rot. Bonds6

About 2-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]-2-ethylbutan-1-ol

2-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]-2-ethylbutan-1-ol (PubChem CID 104952808) has the molecular formula C13H25N3OS and a molecular weight of 271.43 g/mol. Its IUPAC name is 2-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]-2-ethylbutan-1-ol.

Molecular Properties

Compound Name2-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]-2-ethylbutan-1-ol
PubChem CID104952808
Molecular FormulaC13H25N3OS
Molecular Weight271.43 g/mol
Exact Mass271.17
IUPAC Name2-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]-2-ethylbutan-1-ol
SMILESCCC(CC)(CO)CNc1nc(C(C)(C)C)ns1
InChIInChI=1S/C13H25N3OS/c1-6-13(7-2,9-17)8-14-11-15-10(16-18-11)12(3,4)5/h17H,6-9H2,1-5H3,(H,14,15,16)
InChIKeyIJTIFPPWSKTQJR-UHFFFAOYSA-N
XLogP3.05
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]-2-ethylbutan-1-ol?
The IUPAC name of 2-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]-2-ethylbutan-1-ol (CID 104952808) is 2-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]-2-ethylbutan-1-ol.
What is the SMILES notation for 2-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]-2-ethylbutan-1-ol?
The canonical SMILES for 2-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]-2-ethylbutan-1-ol is CCC(CC)(CO)CNc1nc(C(C)(C)C)ns1.
What is the InChIKey of 2-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]-2-ethylbutan-1-ol?
The InChIKey is IJTIFPPWSKTQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3OS/c1-6-13(7-2,9-17)8-14-11-15-10(16-18-11)12(3,4)5/h17H,6-9H2,1-5H3,(H,14,15,16).
What are the key properties of 2-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]-2-ethylbutan-1-ol?
2-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]-2-ethylbutan-1-ol has a molecular weight of 271.43 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]-2-ethylbutan-1-ol is sourced from PubChem (CID 104952808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).