2-(2-hydroxy-5-methylphenyl)-2-(3-methylpiperidin-1-yl)ethanethioamide

C15H22N2OS — CID 84748876

IUPAC2-(2-hydroxy-5-methylphenyl)-2-(3-methylpiperidin-1-yl)ethanethioamide
SMILESCc1ccc(O)c(C(C(N)=S)N2CCCC(C)C2)c1
InChIInChI=1S/C15H22N2OS/c1-10-5-6-13(18)12(8-10)14(15(16)19)17-7-3-4-11(2)9-17/h5-6,8,11,14,18H,3-4,7,9H2,1-2H3,(H2,16,19)
InChIKeyGTHKBLZWMLEWCL-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.76
Rot. Bonds3

About 2-(2-hydroxy-5-methylphenyl)-2-(3-methylpiperidin-1-yl)ethanethioamide

2-(2-hydroxy-5-methylphenyl)-2-(3-methylpiperidin-1-yl)ethanethioamide (PubChem CID 84748876) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 2-(2-hydroxy-5-methylphenyl)-2-(3-methylpiperidin-1-yl)ethanethioamide.

Molecular Properties

Compound Name2-(2-hydroxy-5-methylphenyl)-2-(3-methylpiperidin-1-yl)ethanethioamide
PubChem CID84748876
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name2-(2-hydroxy-5-methylphenyl)-2-(3-methylpiperidin-1-yl)ethanethioamide
SMILESCc1ccc(O)c(C(C(N)=S)N2CCCC(C)C2)c1
InChIInChI=1S/C15H22N2OS/c1-10-5-6-13(18)12(8-10)14(15(16)19)17-7-3-4-11(2)9-17/h5-6,8,11,14,18H,3-4,7,9H2,1-2H3,(H2,16,19)
InChIKeyGTHKBLZWMLEWCL-UHFFFAOYSA-N
XLogP2.76
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-5-methylphenyl)-2-(3-methylpiperidin-1-yl)ethanethioamide?
The IUPAC name of 2-(2-hydroxy-5-methylphenyl)-2-(3-methylpiperidin-1-yl)ethanethioamide (CID 84748876) is 2-(2-hydroxy-5-methylphenyl)-2-(3-methylpiperidin-1-yl)ethanethioamide.
What is the SMILES notation for 2-(2-hydroxy-5-methylphenyl)-2-(3-methylpiperidin-1-yl)ethanethioamide?
The canonical SMILES for 2-(2-hydroxy-5-methylphenyl)-2-(3-methylpiperidin-1-yl)ethanethioamide is Cc1ccc(O)c(C(C(N)=S)N2CCCC(C)C2)c1.
What is the InChIKey of 2-(2-hydroxy-5-methylphenyl)-2-(3-methylpiperidin-1-yl)ethanethioamide?
The InChIKey is GTHKBLZWMLEWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-10-5-6-13(18)12(8-10)14(15(16)19)17-7-3-4-11(2)9-17/h5-6,8,11,14,18H,3-4,7,9H2,1-2H3,(H2,16,19).
What are the key properties of 2-(2-hydroxy-5-methylphenyl)-2-(3-methylpiperidin-1-yl)ethanethioamide?
2-(2-hydroxy-5-methylphenyl)-2-(3-methylpiperidin-1-yl)ethanethioamide has a molecular weight of 278.42 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-5-methylphenyl)-2-(3-methylpiperidin-1-yl)ethanethioamide is sourced from PubChem (CID 84748876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).