4-(hydroxymethyl)-5-(isothiocyanatomethyl)-2-methylpyridin-3-ol

C9H10N2O2S — CID 165352065

IUPAC4-(hydroxymethyl)-5-(isothiocyanatomethyl)-2-methylpyridin-3-ol
SMILESCc1ncc(CN=C=S)c(CO)c1O
InChIInChI=1S/C9H10N2O2S/c1-6-9(13)8(4-12)7(3-11-6)2-10-5-14/h3,12-13H,2,4H2,1H3
InChIKeyJPGIWUIMONYXOV-UHFFFAOYSA-N
MW210.26 g/mol
LogP1.19
Rot. Bonds3

About 4-(hydroxymethyl)-5-(isothiocyanatomethyl)-2-methylpyridin-3-ol

4-(hydroxymethyl)-5-(isothiocyanatomethyl)-2-methylpyridin-3-ol (PubChem CID 165352065) has the molecular formula C9H10N2O2S and a molecular weight of 210.26 g/mol. Its IUPAC name is 4-(hydroxymethyl)-5-(isothiocyanatomethyl)-2-methylpyridin-3-ol.

Molecular Properties

Compound Name4-(hydroxymethyl)-5-(isothiocyanatomethyl)-2-methylpyridin-3-ol
PubChem CID165352065
Molecular FormulaC9H10N2O2S
Molecular Weight210.26 g/mol
Exact Mass210.05
IUPAC Name4-(hydroxymethyl)-5-(isothiocyanatomethyl)-2-methylpyridin-3-ol
SMILESCc1ncc(CN=C=S)c(CO)c1O
InChIInChI=1S/C9H10N2O2S/c1-6-9(13)8(4-12)7(3-11-6)2-10-5-14/h3,12-13H,2,4H2,1H3
InChIKeyJPGIWUIMONYXOV-UHFFFAOYSA-N
XLogP1.19
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(azidomethyl)-4-(hydroxymethyl)-2-methylpyridin-3-ol
CID 20577176
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;ethanol
CID 68776255
potassium;hydride;5-[[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol
CID 174533027
[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylimino-iminoazanium
CID 6334276
[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylthiourea
CID 3034970
5-[dideuterio(hydroxy)methyl]-4-(hydroxymethyl)-2-(trideuteriomethyl)pyridin-3-ol
CID 15556371
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;hexanedioic acid
CID 175280730
4-(hydroxymethyl)-2-methyl-5-(pyridin-1-ium-1-ylmethyl)pyridin-3-ol
CID 2776820
5-ethynyl-4-(hydroxymethyl)-2-methylpyridin-3-ol
CID 13491773
[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl phosphate
CID 24794348
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;1H-imidazole
CID 158995551
5-[(4-ethylpiperazin-1-yl)methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol
CID 139402352

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-5-(isothiocyanatomethyl)-2-methylpyridin-3-ol?
The IUPAC name of 4-(hydroxymethyl)-5-(isothiocyanatomethyl)-2-methylpyridin-3-ol (CID 165352065) is 4-(hydroxymethyl)-5-(isothiocyanatomethyl)-2-methylpyridin-3-ol.
What is the SMILES notation for 4-(hydroxymethyl)-5-(isothiocyanatomethyl)-2-methylpyridin-3-ol?
The canonical SMILES for 4-(hydroxymethyl)-5-(isothiocyanatomethyl)-2-methylpyridin-3-ol is Cc1ncc(CN=C=S)c(CO)c1O.
What is the InChIKey of 4-(hydroxymethyl)-5-(isothiocyanatomethyl)-2-methylpyridin-3-ol?
The InChIKey is JPGIWUIMONYXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2S/c1-6-9(13)8(4-12)7(3-11-6)2-10-5-14/h3,12-13H,2,4H2,1H3.
What are the key properties of 4-(hydroxymethyl)-5-(isothiocyanatomethyl)-2-methylpyridin-3-ol?
4-(hydroxymethyl)-5-(isothiocyanatomethyl)-2-methylpyridin-3-ol has a molecular weight of 210.26 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-5-(isothiocyanatomethyl)-2-methylpyridin-3-ol is sourced from PubChem (CID 165352065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).