1-(4-tert-butylphenyl)-2-pyridin-2-ylsulfanylethanamine

C17H22N2S — CID 64649690

IUPAC1-(4-tert-butylphenyl)-2-pyridin-2-ylsulfanylethanamine
SMILESCC(C)(C)c1ccc(C(N)CSc2ccccn2)cc1
InChIInChI=1S/C17H22N2S/c1-17(2,3)14-9-7-13(8-10-14)15(18)12-20-16-6-4-5-11-19-16/h4-11,15H,12,18H2,1-3H3
InChIKeyZBPRMDIWHQRZJO-UHFFFAOYSA-N
MW286.44 g/mol
LogP4.17
Rot. Bonds4

About 1-(4-tert-butylphenyl)-2-pyridin-2-ylsulfanylethanamine

1-(4-tert-butylphenyl)-2-pyridin-2-ylsulfanylethanamine (PubChem CID 64649690) has the molecular formula C17H22N2S and a molecular weight of 286.44 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-pyridin-2-ylsulfanylethanamine.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-pyridin-2-ylsulfanylethanamine
PubChem CID64649690
Molecular FormulaC17H22N2S
Molecular Weight286.44 g/mol
Exact Mass286.15
IUPAC Name1-(4-tert-butylphenyl)-2-pyridin-2-ylsulfanylethanamine
SMILESCC(C)(C)c1ccc(C(N)CSc2ccccn2)cc1
InChIInChI=1S/C17H22N2S/c1-17(2,3)14-9-7-13(8-10-14)15(18)12-20-16-6-4-5-11-19-16/h4-11,15H,12,18H2,1-3H3
InChIKeyZBPRMDIWHQRZJO-UHFFFAOYSA-N
XLogP4.17
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-pyridin-2-ylsulfanylethanamine?
The IUPAC name of 1-(4-tert-butylphenyl)-2-pyridin-2-ylsulfanylethanamine (CID 64649690) is 1-(4-tert-butylphenyl)-2-pyridin-2-ylsulfanylethanamine.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-pyridin-2-ylsulfanylethanamine?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-pyridin-2-ylsulfanylethanamine is CC(C)(C)c1ccc(C(N)CSc2ccccn2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-pyridin-2-ylsulfanylethanamine?
The InChIKey is ZBPRMDIWHQRZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2S/c1-17(2,3)14-9-7-13(8-10-14)15(18)12-20-16-6-4-5-11-19-16/h4-11,15H,12,18H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)-2-pyridin-2-ylsulfanylethanamine?
1-(4-tert-butylphenyl)-2-pyridin-2-ylsulfanylethanamine has a molecular weight of 286.44 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-pyridin-2-ylsulfanylethanamine is sourced from PubChem (CID 64649690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).