3-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,4-thiadiazol-5-amine

C13H24N4S — CID 65271317

IUPAC3-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,4-thiadiazol-5-amine
SMILESCCN1CCCC1CNc1nc(C(C)(C)C)ns1
InChIInChI=1S/C13H24N4S/c1-5-17-8-6-7-10(17)9-14-12-15-11(16-18-12)13(2,3)4/h10H,5-9H2,1-4H3,(H,14,15,16)
InChIKeyBWYLVKOCYQXSMX-UHFFFAOYSA-N
MW268.43 g/mol
LogP2.73
Rot. Bonds4

About 3-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,4-thiadiazol-5-amine

3-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,4-thiadiazol-5-amine (PubChem CID 65271317) has the molecular formula C13H24N4S and a molecular weight of 268.43 g/mol. Its IUPAC name is 3-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,4-thiadiazol-5-amine
PubChem CID65271317
Molecular FormulaC13H24N4S
Molecular Weight268.43 g/mol
Exact Mass268.17
IUPAC Name3-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,4-thiadiazol-5-amine
SMILESCCN1CCCC1CNc1nc(C(C)(C)C)ns1
InChIInChI=1S/C13H24N4S/c1-5-17-8-6-7-10(17)9-14-12-15-11(16-18-12)13(2,3)4/h10H,5-9H2,1-4H3,(H,14,15,16)
InChIKeyBWYLVKOCYQXSMX-UHFFFAOYSA-N
XLogP2.73
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 52.73
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-ethylpyrrolidin-2-yl)methyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,4-thiadiazol-5-amine (CID 65271317) is 3-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,4-thiadiazol-5-amine is CCN1CCCC1CNc1nc(C(C)(C)C)ns1.
What is the InChIKey of 3-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is BWYLVKOCYQXSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4S/c1-5-17-8-6-7-10(17)9-14-12-15-11(16-18-12)13(2,3)4/h10H,5-9H2,1-4H3,(H,14,15,16).
What are the key properties of 3-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,4-thiadiazol-5-amine?
3-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 268.43 g/mol, XLogP of 2.73, 4 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-ethylpyrrolidin-2-yl)methyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65271317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).