(2-hydroxyphenyl)-(4-methylpiperidin-1-yl)methanethione

C13H17NOS — CID 969855

IUPAC(2-hydroxyphenyl)-(4-methylpiperidin-1-yl)methanethione
SMILESCC1CCN(C(=S)c2ccccc2O)CC1
InChIInChI=1S/C13H17NOS/c1-10-6-8-14(9-7-10)13(16)11-4-2-3-5-12(11)15/h2-5,10,15H,6-9H2,1H3
InChIKeyMYTNDQBMUZXFAA-UHFFFAOYSA-N
MW235.35 g/mol
LogP2.80
Rot. Bonds1

About (2-hydroxyphenyl)-(4-methylpiperidin-1-yl)methanethione

(2-hydroxyphenyl)-(4-methylpiperidin-1-yl)methanethione (PubChem CID 969855) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is (2-hydroxyphenyl)-(4-methylpiperidin-1-yl)methanethione.

Molecular Properties

Compound Name(2-hydroxyphenyl)-(4-methylpiperidin-1-yl)methanethione
PubChem CID969855
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name(2-hydroxyphenyl)-(4-methylpiperidin-1-yl)methanethione
SMILESCC1CCN(C(=S)c2ccccc2O)CC1
InChIInChI=1S/C13H17NOS/c1-10-6-8-14(9-7-10)13(16)11-4-2-3-5-12(11)15/h2-5,10,15H,6-9H2,1H3
InChIKeyMYTNDQBMUZXFAA-UHFFFAOYSA-N
XLogP2.80
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxyphenyl)-(4-methylpiperidin-1-yl)methanethione?
The IUPAC name of (2-hydroxyphenyl)-(4-methylpiperidin-1-yl)methanethione (CID 969855) is (2-hydroxyphenyl)-(4-methylpiperidin-1-yl)methanethione.
What is the SMILES notation for (2-hydroxyphenyl)-(4-methylpiperidin-1-yl)methanethione?
The canonical SMILES for (2-hydroxyphenyl)-(4-methylpiperidin-1-yl)methanethione is CC1CCN(C(=S)c2ccccc2O)CC1.
What is the InChIKey of (2-hydroxyphenyl)-(4-methylpiperidin-1-yl)methanethione?
The InChIKey is MYTNDQBMUZXFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-10-6-8-14(9-7-10)13(16)11-4-2-3-5-12(11)15/h2-5,10,15H,6-9H2,1H3.
What are the key properties of (2-hydroxyphenyl)-(4-methylpiperidin-1-yl)methanethione?
(2-hydroxyphenyl)-(4-methylpiperidin-1-yl)methanethione has a molecular weight of 235.35 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxyphenyl)-(4-methylpiperidin-1-yl)methanethione is sourced from PubChem (CID 969855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).