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

C16H23N3S — CID 62893453

IUPAC3-[(2-cyclopentylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide
SMILESNC(=S)c1ncccc1CN1CCCC1C1CCCC1
InChIInChI=1S/C16H23N3S/c17-16(20)15-13(7-3-9-18-15)11-19-10-4-8-14(19)12-5-1-2-6-12/h3,7,9,12,14H,1-2,4-6,8,10-11H2,(H2,17,20)
InChIKeyVPOMYCPDPREZAO-UHFFFAOYSA-N
MW289.45 g/mol
LogP2.87
Rot. Bonds4

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

3-[(2-cyclopentylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide (PubChem CID 62893453) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is 3-[(2-cyclopentylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[(2-cyclopentylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide
PubChem CID62893453
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name3-[(2-cyclopentylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide
SMILESNC(=S)c1ncccc1CN1CCCC1C1CCCC1
InChIInChI=1S/C16H23N3S/c17-16(20)15-13(7-3-9-18-15)11-19-10-4-8-14(19)12-5-1-2-6-12/h3,7,9,12,14H,1-2,4-6,8,10-11H2,(H2,17,20)
InChIKeyVPOMYCPDPREZAO-UHFFFAOYSA-N
XLogP2.87
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-ethylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide
CID 62894282
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-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide
CID 62893261
4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]pyridine-2-carbothioamide
CID 102726478
3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)pyridine-2-carbothioamide
CID 55128508
2-[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]acetic acid
CID 102727074
3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]pyridine-2-carbothioamide
CID 62894984
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-fluorobenzenecarbothioamide
CID 65320854
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-6-aminobenzoic acid
CID 104824402
3-[(3-methoxypyrrolidin-1-yl)methyl]pyridine-2-carbothioamide
CID 103533736
3-[(2-methyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide
CID 66061134
3-[(2-cyclopentylpyrrolidin-1-yl)methyl]-2-fluorobenzenecarboximidamide
CID 107117878

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyclopentylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide?
The IUPAC name of 3-[(2-cyclopentylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide (CID 62893453) is 3-[(2-cyclopentylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 3-[(2-cyclopentylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide?
The canonical SMILES for 3-[(2-cyclopentylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide is NC(=S)c1ncccc1CN1CCCC1C1CCCC1.
What is the InChIKey of 3-[(2-cyclopentylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide?
The InChIKey is VPOMYCPDPREZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c17-16(20)15-13(7-3-9-18-15)11-19-10-4-8-14(19)12-5-1-2-6-12/h3,7,9,12,14H,1-2,4-6,8,10-11H2,(H2,17,20).
What are the key properties of 3-[(2-cyclopentylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide?
3-[(2-cyclopentylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide has a molecular weight of 289.45 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyclopentylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 62893453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).