3-[hydroxy-(4-methylphenyl)methyl]-1H-pyridine-2-thione

C13H13NOS — CID 3792912

IUPAC3-[hydroxy-(4-methylphenyl)methyl]-1H-pyridine-2-thione
SMILESCc1ccc(C(O)c2ccc[nH]c2=S)cc1
InChIInChI=1S/C13H13NOS/c1-9-4-6-10(7-5-9)12(15)11-3-2-8-14-13(11)16/h2-8,12,15H,1H3,(H,14,16)
InChIKeyYORZEQSXVVMNQD-UHFFFAOYSA-N
MW231.32 g/mol
LogP3.13
Rot. Bonds2

About 3-[hydroxy-(4-methylphenyl)methyl]-1H-pyridine-2-thione

3-[hydroxy-(4-methylphenyl)methyl]-1H-pyridine-2-thione (PubChem CID 3792912) has the molecular formula C13H13NOS and a molecular weight of 231.32 g/mol. Its IUPAC name is 3-[hydroxy-(4-methylphenyl)methyl]-1H-pyridine-2-thione.

Molecular Properties

Compound Name3-[hydroxy-(4-methylphenyl)methyl]-1H-pyridine-2-thione
PubChem CID3792912
Molecular FormulaC13H13NOS
Molecular Weight231.32 g/mol
Exact Mass231.07
IUPAC Name3-[hydroxy-(4-methylphenyl)methyl]-1H-pyridine-2-thione
SMILESCc1ccc(C(O)c2ccc[nH]c2=S)cc1
InChIInChI=1S/C13H13NOS/c1-9-4-6-10(7-5-9)12(15)11-3-2-8-14-13(11)16/h2-8,12,15H,1H3,(H,14,16)
InChIKeyYORZEQSXVVMNQD-UHFFFAOYSA-N
XLogP3.13
TPSA36.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(S)-(2-aminophenyl)-(4-methylphenyl)methanol
CID 40526253
(R)-(2-chlorophenyl)-(4-methylphenyl)methanol
CID 7107251
(2-amino-3-methylphenyl)-(4-methylphenyl)methanol
CID 105484724
2-amino-3-[hydroxy-(4-methylphenyl)methyl]phenol
CID 105486543
(4-methylphenyl)-[4-(4-methylphenyl)phenyl]methanol
CID 143325793
(3S)-3-amino-3-(2-sulfanylidene-1H-pyridin-3-yl)propanoic acid
CID 55273447
[5-[hydroxy-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol
CID 15297737
3-(4-propan-2-ylphenyl)-1H-pyridine-2-thione
CID 143262520
(2,6-difluorophenyl)-(4-methylphenyl)methanol
CID 61101417
(2-amino-5-methylphenyl)-(4-methylphenyl)methanol
CID 105484727
1-(4-methylphenyl)-2-(1H-pyrrol-2-ylmethylamino)ethanol
CID 45098136
1-benzothiophen-3-yl-(4-methylphenyl)methanol
CID 61088943

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy-(4-methylphenyl)methyl]-1H-pyridine-2-thione?
The IUPAC name of 3-[hydroxy-(4-methylphenyl)methyl]-1H-pyridine-2-thione (CID 3792912) is 3-[hydroxy-(4-methylphenyl)methyl]-1H-pyridine-2-thione.
What is the SMILES notation for 3-[hydroxy-(4-methylphenyl)methyl]-1H-pyridine-2-thione?
The canonical SMILES for 3-[hydroxy-(4-methylphenyl)methyl]-1H-pyridine-2-thione is Cc1ccc(C(O)c2ccc[nH]c2=S)cc1.
What is the InChIKey of 3-[hydroxy-(4-methylphenyl)methyl]-1H-pyridine-2-thione?
The InChIKey is YORZEQSXVVMNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NOS/c1-9-4-6-10(7-5-9)12(15)11-3-2-8-14-13(11)16/h2-8,12,15H,1H3,(H,14,16).
What are the key properties of 3-[hydroxy-(4-methylphenyl)methyl]-1H-pyridine-2-thione?
3-[hydroxy-(4-methylphenyl)methyl]-1H-pyridine-2-thione has a molecular weight of 231.32 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy-(4-methylphenyl)methyl]-1H-pyridine-2-thione is sourced from PubChem (CID 3792912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).