3-[methyl(2-pyrrolidin-1-ylethyl)amino]pyridine-4-carbothioamide

C13H20N4S — CID 114288533

IUPAC3-[methyl(2-pyrrolidin-1-ylethyl)amino]pyridine-4-carbothioamide
SMILESCN(CCN1CCCC1)c1cnccc1C(N)=S
InChIInChI=1S/C13H20N4S/c1-16(8-9-17-6-2-3-7-17)12-10-15-5-4-11(12)13(14)18/h4-5,10H,2-3,6-9H2,1H3,(H2,14,18)
InChIKeySJMYXFGDZVUFDN-UHFFFAOYSA-N
MW264.40 g/mol
LogP1.25
Rot. Bonds5

About 3-[methyl(2-pyrrolidin-1-ylethyl)amino]pyridine-4-carbothioamide

3-[methyl(2-pyrrolidin-1-ylethyl)amino]pyridine-4-carbothioamide (PubChem CID 114288533) has the molecular formula C13H20N4S and a molecular weight of 264.40 g/mol. Its IUPAC name is 3-[methyl(2-pyrrolidin-1-ylethyl)amino]pyridine-4-carbothioamide.

Molecular Properties

Compound Name3-[methyl(2-pyrrolidin-1-ylethyl)amino]pyridine-4-carbothioamide
PubChem CID114288533
Molecular FormulaC13H20N4S
Molecular Weight264.40 g/mol
Exact Mass264.14
IUPAC Name3-[methyl(2-pyrrolidin-1-ylethyl)amino]pyridine-4-carbothioamide
SMILESCN(CCN1CCCC1)c1cnccc1C(N)=S
InChIInChI=1S/C13H20N4S/c1-16(8-9-17-6-2-3-7-17)12-10-15-5-4-11(12)13(14)18/h4-5,10H,2-3,6-9H2,1H3,(H2,14,18)
InChIKeySJMYXFGDZVUFDN-UHFFFAOYSA-N
XLogP1.25
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.40
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide
CID 55163227
3-[2-hydroxyethyl(methyl)amino]pyridine-4-carbothioamide
CID 114288238
3-[methyl(3,3,3-trifluoropropyl)amino]pyridine-4-carbothioamide
CID 114288619
3-[methyl(3-methylbutyl)amino]pyridine-4-carbothioamide
CID 114288272
3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyridine-4-carbothioamide
CID 113269580
2-bromo-6-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide
CID 114882394
2-[(4-carbamothioyl-3-pyridinyl)-methylamino]acetamide
CID 114288187
3-methyl-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide
CID 107108263
3-[methyl(2-pyrrolidin-1-ylethyl)amino]pyrazine-2-carbothioamide
CID 63210825
3-(3-pyrrolidin-1-ylpropylamino)pyridine-4-carbothioamide
CID 114288517
N-methyl-4-[(2-methylpropylamino)methyl]-N-(2-pyrrolidin-1-ylethyl)pyridin-3-amine
CID 105073871
3-(1-piperidin-1-ylpropan-2-ylamino)pyridine-4-carbothioamide
CID 114288317

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(2-pyrrolidin-1-ylethyl)amino]pyridine-4-carbothioamide?
The IUPAC name of 3-[methyl(2-pyrrolidin-1-ylethyl)amino]pyridine-4-carbothioamide (CID 114288533) is 3-[methyl(2-pyrrolidin-1-ylethyl)amino]pyridine-4-carbothioamide.
What is the SMILES notation for 3-[methyl(2-pyrrolidin-1-ylethyl)amino]pyridine-4-carbothioamide?
The canonical SMILES for 3-[methyl(2-pyrrolidin-1-ylethyl)amino]pyridine-4-carbothioamide is CN(CCN1CCCC1)c1cnccc1C(N)=S.
What is the InChIKey of 3-[methyl(2-pyrrolidin-1-ylethyl)amino]pyridine-4-carbothioamide?
The InChIKey is SJMYXFGDZVUFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S/c1-16(8-9-17-6-2-3-7-17)12-10-15-5-4-11(12)13(14)18/h4-5,10H,2-3,6-9H2,1H3,(H2,14,18).
What are the key properties of 3-[methyl(2-pyrrolidin-1-ylethyl)amino]pyridine-4-carbothioamide?
3-[methyl(2-pyrrolidin-1-ylethyl)amino]pyridine-4-carbothioamide has a molecular weight of 264.40 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(2-pyrrolidin-1-ylethyl)amino]pyridine-4-carbothioamide is sourced from PubChem (CID 114288533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).