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

C13H19N3S — CID 62893261

IUPAC3-[(3-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide
SMILESCC1CCCN(Cc2cccnc2C(N)=S)C1
InChIInChI=1S/C13H19N3S/c1-10-4-3-7-16(8-10)9-11-5-2-6-15-12(11)13(14)17/h2,5-6,10H,3-4,7-9H2,1H3,(H2,14,17)
InChIKeyTXHWESVJFCUVAM-UHFFFAOYSA-N
MW249.38 g/mol
LogP1.95
Rot. Bonds3

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

3-[(3-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide (PubChem CID 62893261) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 3-[(3-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[(3-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide
PubChem CID62893261
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name3-[(3-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide
SMILESCC1CCCN(Cc2cccnc2C(N)=S)C1
InChIInChI=1S/C13H19N3S/c1-10-4-3-7-16(8-10)9-11-5-2-6-15-12(11)13(14)17/h2,5-6,10H,3-4,7-9H2,1H3,(H2,14,17)
InChIKeyTXHWESVJFCUVAM-UHFFFAOYSA-N
XLogP1.95
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(3-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3-methylpiperidin-1-yl)methyl]pyridine-2-carboxylic acid
CID 55146885
3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]pyridine-2-carbothioamide
CID 81199502
3-[(3-methoxypyrrolidin-1-yl)methyl]pyridine-2-carbothioamide
CID 103533736
3-[(3-methoxy-4-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide
CID 102958093
2-chloro-3-[(3-methylpiperidin-1-yl)methyl]pyridine;ethane
CID 145106063
3-[(2-ethylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide
CID 62894282
3-[(2-cyclopentylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide
CID 62893453
3-[(3-hydroxypiperidin-1-yl)methyl]pyridine-2-carboximidamide
CID 62893702
2-[(4-methylazepan-1-yl)methyl]benzenecarbothioamide
CID 63622416
1-[(2-bromophenyl)methyl]-3-methylpiperidine
CID 60644748
(3R)-1-[(2-chlorophenyl)methyl]-3-methylpiperidine
CID 42550070
3-[(4-methylpiperidin-1-yl)methyl]pyridine-2-carboxylic acid
CID 55145932

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide?
The IUPAC name of 3-[(3-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide (CID 62893261) is 3-[(3-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 3-[(3-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide?
The canonical SMILES for 3-[(3-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide is CC1CCCN(Cc2cccnc2C(N)=S)C1.
What is the InChIKey of 3-[(3-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide?
The InChIKey is TXHWESVJFCUVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-10-4-3-7-16(8-10)9-11-5-2-6-15-12(11)13(14)17/h2,5-6,10H,3-4,7-9H2,1H3,(H2,14,17).
What are the key properties of 3-[(3-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide?
3-[(3-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide has a molecular weight of 249.38 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 62893261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).