2-(tert-butylamino)-1-[4-methyl-6-(trifluoromethyl)-2-pyridinyl]ethanethiol

C13H19F3N2S — CID 170645084

IUPAC2-(tert-butylamino)-1-[4-methyl-6-(trifluoromethyl)-2-pyridinyl]ethanethiol
SMILESCc1cc(C(S)CNC(C)(C)C)nc(C(F)(F)F)c1
InChIInChI=1S/C13H19F3N2S/c1-8-5-9(10(19)7-17-12(2,3)4)18-11(6-8)13(14,15)16/h5-6,10,17,19H,7H2,1-4H3
InChIKeyYAVJTYAFTDNVTE-UHFFFAOYSA-N
MW292.37 g/mol
LogP3.77
Rot. Bonds3

About 2-(tert-butylamino)-1-[4-methyl-6-(trifluoromethyl)-2-pyridinyl]ethanethiol

2-(tert-butylamino)-1-[4-methyl-6-(trifluoromethyl)-2-pyridinyl]ethanethiol (PubChem CID 170645084) has the molecular formula C13H19F3N2S and a molecular weight of 292.37 g/mol. Its IUPAC name is 2-(tert-butylamino)-1-[4-methyl-6-(trifluoromethyl)-2-pyridinyl]ethanethiol.

Molecular Properties

Compound Name2-(tert-butylamino)-1-[4-methyl-6-(trifluoromethyl)-2-pyridinyl]ethanethiol
PubChem CID170645084
Molecular FormulaC13H19F3N2S
Molecular Weight292.37 g/mol
Exact Mass292.12
IUPAC Name2-(tert-butylamino)-1-[4-methyl-6-(trifluoromethyl)-2-pyridinyl]ethanethiol
SMILESCc1cc(C(S)CNC(C)(C)C)nc(C(F)(F)F)c1
InChIInChI=1S/C13H19F3N2S/c1-8-5-9(10(19)7-17-12(2,3)4)18-11(6-8)13(14,15)16/h5-6,10,17,19H,7H2,1-4H3
InChIKeyYAVJTYAFTDNVTE-UHFFFAOYSA-N
XLogP3.77
TPSA24.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-(tert-butylamino)-1-[4-methyl-6-(trifluoromethyl)-2-pyridinyl]ethanethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-1-[4-methyl-6-(trifluoromethyl)-2-pyridinyl]ethanethiol?
The IUPAC name of 2-(tert-butylamino)-1-[4-methyl-6-(trifluoromethyl)-2-pyridinyl]ethanethiol (CID 170645084) is 2-(tert-butylamino)-1-[4-methyl-6-(trifluoromethyl)-2-pyridinyl]ethanethiol.
What is the SMILES notation for 2-(tert-butylamino)-1-[4-methyl-6-(trifluoromethyl)-2-pyridinyl]ethanethiol?
The canonical SMILES for 2-(tert-butylamino)-1-[4-methyl-6-(trifluoromethyl)-2-pyridinyl]ethanethiol is Cc1cc(C(S)CNC(C)(C)C)nc(C(F)(F)F)c1.
What is the InChIKey of 2-(tert-butylamino)-1-[4-methyl-6-(trifluoromethyl)-2-pyridinyl]ethanethiol?
The InChIKey is YAVJTYAFTDNVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2S/c1-8-5-9(10(19)7-17-12(2,3)4)18-11(6-8)13(14,15)16/h5-6,10,17,19H,7H2,1-4H3.
What are the key properties of 2-(tert-butylamino)-1-[4-methyl-6-(trifluoromethyl)-2-pyridinyl]ethanethiol?
2-(tert-butylamino)-1-[4-methyl-6-(trifluoromethyl)-2-pyridinyl]ethanethiol has a molecular weight of 292.37 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-1-[4-methyl-6-(trifluoromethyl)-2-pyridinyl]ethanethiol is sourced from PubChem (CID 170645084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).