2-methyl-1-[(2-propan-2-yl-3-pyridinyl)sulfanyl]-N-(3,3,3-trifluoroprop-1-en-2-yl)propan-2-amine

C15H21F3N2S — CID 18741238

IUPAC2-methyl-1-[(2-propan-2-yl-3-pyridinyl)sulfanyl]-N-(3,3,3-trifluoroprop-1-en-2-yl)propan-2-amine
SMILESC=C(NC(C)(C)CSc1cccnc1C(C)C)C(F)(F)F
InChIInChI=1S/C15H21F3N2S/c1-10(2)13-12(7-6-8-19-13)21-9-14(4,5)20-11(3)15(16,17)18/h6-8,10,20H,3,9H2,1-2,4-5H3
InChIKeyITOOKAYIJCKTBW-UHFFFAOYSA-N
MW318.41 g/mol
LogP4.74
Rot. Bonds6

About 2-methyl-1-[(2-propan-2-yl-3-pyridinyl)sulfanyl]-N-(3,3,3-trifluoroprop-1-en-2-yl)propan-2-amine

2-methyl-1-[(2-propan-2-yl-3-pyridinyl)sulfanyl]-N-(3,3,3-trifluoroprop-1-en-2-yl)propan-2-amine (PubChem CID 18741238) has the molecular formula C15H21F3N2S and a molecular weight of 318.41 g/mol. Its IUPAC name is 2-methyl-1-[(2-propan-2-yl-3-pyridinyl)sulfanyl]-N-(3,3,3-trifluoroprop-1-en-2-yl)propan-2-amine.

Molecular Properties

Compound Name2-methyl-1-[(2-propan-2-yl-3-pyridinyl)sulfanyl]-N-(3,3,3-trifluoroprop-1-en-2-yl)propan-2-amine
PubChem CID18741238
Molecular FormulaC15H21F3N2S
Molecular Weight318.41 g/mol
Exact Mass318.14
IUPAC Name2-methyl-1-[(2-propan-2-yl-3-pyridinyl)sulfanyl]-N-(3,3,3-trifluoroprop-1-en-2-yl)propan-2-amine
SMILESC=C(NC(C)(C)CSc1cccnc1C(C)C)C(F)(F)F
InChIInChI=1S/C15H21F3N2S/c1-10(2)13-12(7-6-8-19-13)21-9-14(4,5)20-11(3)15(16,17)18/h6-8,10,20H,3,9H2,1-2,4-5H3
InChIKeyITOOKAYIJCKTBW-UHFFFAOYSA-N
XLogP4.74
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-methyl-1-[(2-propan-2-yl-3-pyridinyl)sulfanyl]-N-(3,3,3-trifluoroprop-1-en-2-yl)propan-2-amine 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-methyl-1-[(2-propan-2-yl-3-pyridinyl)sulfanyl]-N-(3,3,3-trifluoroprop-1-en-2-yl)propan-2-amine?
The IUPAC name of 2-methyl-1-[(2-propan-2-yl-3-pyridinyl)sulfanyl]-N-(3,3,3-trifluoroprop-1-en-2-yl)propan-2-amine (CID 18741238) is 2-methyl-1-[(2-propan-2-yl-3-pyridinyl)sulfanyl]-N-(3,3,3-trifluoroprop-1-en-2-yl)propan-2-amine.
What is the SMILES notation for 2-methyl-1-[(2-propan-2-yl-3-pyridinyl)sulfanyl]-N-(3,3,3-trifluoroprop-1-en-2-yl)propan-2-amine?
The canonical SMILES for 2-methyl-1-[(2-propan-2-yl-3-pyridinyl)sulfanyl]-N-(3,3,3-trifluoroprop-1-en-2-yl)propan-2-amine is C=C(NC(C)(C)CSc1cccnc1C(C)C)C(F)(F)F.
What is the InChIKey of 2-methyl-1-[(2-propan-2-yl-3-pyridinyl)sulfanyl]-N-(3,3,3-trifluoroprop-1-en-2-yl)propan-2-amine?
The InChIKey is ITOOKAYIJCKTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2S/c1-10(2)13-12(7-6-8-19-13)21-9-14(4,5)20-11(3)15(16,17)18/h6-8,10,20H,3,9H2,1-2,4-5H3.
What are the key properties of 2-methyl-1-[(2-propan-2-yl-3-pyridinyl)sulfanyl]-N-(3,3,3-trifluoroprop-1-en-2-yl)propan-2-amine?
2-methyl-1-[(2-propan-2-yl-3-pyridinyl)sulfanyl]-N-(3,3,3-trifluoroprop-1-en-2-yl)propan-2-amine has a molecular weight of 318.41 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-propan-2-yl-3-pyridinyl)sulfanyl]-N-(3,3,3-trifluoroprop-1-en-2-yl)propan-2-amine is sourced from PubChem (CID 18741238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).