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

C12H21N3OS — CID 80680967

IUPACN-tert-butyl-3-(2-methyloxan-2-yl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)Nc1nc(C2(C)CCCCO2)ns1
InChIInChI=1S/C12H21N3OS/c1-11(2,3)14-10-13-9(15-17-10)12(4)7-5-6-8-16-12/h5-8H2,1-4H3,(H,13,14,15)
InChIKeyWJQZBTUEAQMPMM-UHFFFAOYSA-N
MW255.39 g/mol
LogP3.16
Rot. Bonds2

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

N-tert-butyl-3-(2-methyloxan-2-yl)-1,2,4-thiadiazol-5-amine (PubChem CID 80680967) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is N-tert-butyl-3-(2-methyloxan-2-yl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-tert-butyl-3-(2-methyloxan-2-yl)-1,2,4-thiadiazol-5-amine
PubChem CID80680967
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC NameN-tert-butyl-3-(2-methyloxan-2-yl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)Nc1nc(C2(C)CCCCO2)ns1
InChIInChI=1S/C12H21N3OS/c1-11(2,3)14-10-13-9(15-17-10)12(4)7-5-6-8-16-12/h5-8H2,1-4H3,(H,13,14,15)
InChIKeyWJQZBTUEAQMPMM-UHFFFAOYSA-N
XLogP3.16
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-(2-methyloxan-2-yl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-tert-butyl-3-(2-methyloxan-2-yl)-1,2,4-thiadiazol-5-amine (CID 80680967) is N-tert-butyl-3-(2-methyloxan-2-yl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-tert-butyl-3-(2-methyloxan-2-yl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-tert-butyl-3-(2-methyloxan-2-yl)-1,2,4-thiadiazol-5-amine is CC(C)(C)Nc1nc(C2(C)CCCCO2)ns1.
What is the InChIKey of N-tert-butyl-3-(2-methyloxan-2-yl)-1,2,4-thiadiazol-5-amine?
The InChIKey is WJQZBTUEAQMPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-11(2,3)14-10-13-9(15-17-10)12(4)7-5-6-8-16-12/h5-8H2,1-4H3,(H,13,14,15).
What are the key properties of N-tert-butyl-3-(2-methyloxan-2-yl)-1,2,4-thiadiazol-5-amine?
N-tert-butyl-3-(2-methyloxan-2-yl)-1,2,4-thiadiazol-5-amine has a molecular weight of 255.39 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-(2-methyloxan-2-yl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 80680967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).