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

C12H23N3OS — CID 65274283

IUPAC3-tert-butyl-N-(1-methoxypentan-2-yl)-1,2,4-thiadiazol-5-amine
SMILESCCCC(COC)Nc1nc(C(C)(C)C)ns1
InChIInChI=1S/C12H23N3OS/c1-6-7-9(8-16-5)13-11-14-10(15-17-11)12(2,3)4/h9H,6-8H2,1-5H3,(H,13,14,15)
InChIKeyPUBMOGUVDAJWRR-UHFFFAOYSA-N
MW257.40 g/mol
LogP3.06
Rot. Bonds6

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

3-tert-butyl-N-(1-methoxypentan-2-yl)-1,2,4-thiadiazol-5-amine (PubChem CID 65274283) has the molecular formula C12H23N3OS and a molecular weight of 257.40 g/mol. Its IUPAC name is 3-tert-butyl-N-(1-methoxypentan-2-yl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-tert-butyl-N-(1-methoxypentan-2-yl)-1,2,4-thiadiazol-5-amine
PubChem CID65274283
Molecular FormulaC12H23N3OS
Molecular Weight257.40 g/mol
Exact Mass257.16
IUPAC Name3-tert-butyl-N-(1-methoxypentan-2-yl)-1,2,4-thiadiazol-5-amine
SMILESCCCC(COC)Nc1nc(C(C)(C)C)ns1
InChIInChI=1S/C12H23N3OS/c1-6-7-9(8-16-5)13-11-14-10(15-17-11)12(2,3)4/h9H,6-8H2,1-5H3,(H,13,14,15)
InChIKeyPUBMOGUVDAJWRR-UHFFFAOYSA-N
XLogP3.06
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-(1-methoxypentan-2-yl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-tert-butyl-N-(1-methoxypentan-2-yl)-1,2,4-thiadiazol-5-amine (CID 65274283) is 3-tert-butyl-N-(1-methoxypentan-2-yl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-tert-butyl-N-(1-methoxypentan-2-yl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-tert-butyl-N-(1-methoxypentan-2-yl)-1,2,4-thiadiazol-5-amine is CCCC(COC)Nc1nc(C(C)(C)C)ns1.
What is the InChIKey of 3-tert-butyl-N-(1-methoxypentan-2-yl)-1,2,4-thiadiazol-5-amine?
The InChIKey is PUBMOGUVDAJWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3OS/c1-6-7-9(8-16-5)13-11-14-10(15-17-11)12(2,3)4/h9H,6-8H2,1-5H3,(H,13,14,15).
What are the key properties of 3-tert-butyl-N-(1-methoxypentan-2-yl)-1,2,4-thiadiazol-5-amine?
3-tert-butyl-N-(1-methoxypentan-2-yl)-1,2,4-thiadiazol-5-amine has a molecular weight of 257.40 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-(1-methoxypentan-2-yl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65274283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).