4-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide

C13H19N3OS — CID 102958052

IUPAC4-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide
SMILESCC1CCN(Cc2ccnc(C(N)=S)c2)CC1O
InChIInChI=1S/C13H19N3OS/c1-9-3-5-16(8-12(9)17)7-10-2-4-15-11(6-10)13(14)18/h2,4,6,9,12,17H,3,5,7-8H2,1H3,(H2,14,18)
InChIKeyJTQQDSPRQYNGQT-UHFFFAOYSA-N
MW265.38 g/mol
LogP0.92
Rot. Bonds3

About 4-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide

4-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide (PubChem CID 102958052) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 4-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide
PubChem CID102958052
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name4-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide
SMILESCC1CCN(Cc2ccnc(C(N)=S)c2)CC1O
InChIInChI=1S/C13H19N3OS/c1-9-3-5-16(8-12(9)17)7-10-2-4-15-11(6-10)13(14)18/h2,4,6,9,12,17H,3,5,7-8H2,1H3,(H2,14,18)
InChIKeyJTQQDSPRQYNGQT-UHFFFAOYSA-N
XLogP0.92
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-ethylmorpholin-4-yl)methyl]pyridine-2-carbothioamide
CID 63882475
4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]pyridine-2-carbothioamide
CID 63883270
4-[(4-ethyl-4-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide
CID 63882107
4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide
CID 83227298
4-[(4-methyl-2,6-dioxopiperidin-1-yl)methyl]pyridine-2-carbothioamide
CID 79506838
4-[(4-acetyl-1,4-diazepan-1-yl)methyl]pyridine-2-carbothioamide
CID 63881119
4-[(3-methylmorpholin-4-yl)methyl]pyridine-2-carbothioamide
CID 63882280
4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]pyridine-2-carbothioamide
CID 102726478
3-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 62941703
4-[(3,4-dimethylpyrrolidin-1-yl)methyl]pyridine-2-carboximidamide
CID 79188906
4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]pyridine-2-carbothioamide
CID 102883561
4-(pyrazol-1-ylmethyl)pyridine-2-carbothioamide
CID 63880930

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide?
The IUPAC name of 4-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide (CID 102958052) is 4-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 4-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide?
The canonical SMILES for 4-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide is CC1CCN(Cc2ccnc(C(N)=S)c2)CC1O.
What is the InChIKey of 4-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide?
The InChIKey is JTQQDSPRQYNGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-9-3-5-16(8-12(9)17)7-10-2-4-15-11(6-10)13(14)18/h2,4,6,9,12,17H,3,5,7-8H2,1H3,(H2,14,18).
What are the key properties of 4-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide?
4-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide has a molecular weight of 265.38 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 102958052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).