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

C12H17N3OS — CID 103533736

IUPAC3-[(3-methoxypyrrolidin-1-yl)methyl]pyridine-2-carbothioamide
SMILESCOC1CCN(Cc2cccnc2C(N)=S)C1
InChIInChI=1S/C12H17N3OS/c1-16-10-4-6-15(8-10)7-9-3-2-5-14-11(9)12(13)17/h2-3,5,10H,4,6-8H2,1H3,(H2,13,17)
InChIKeyGRVJUQNLOISSJI-UHFFFAOYSA-N
MW251.35 g/mol
LogP0.94
Rot. Bonds4

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

3-[(3-methoxypyrrolidin-1-yl)methyl]pyridine-2-carbothioamide (PubChem CID 103533736) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 3-[(3-methoxypyrrolidin-1-yl)methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[(3-methoxypyrrolidin-1-yl)methyl]pyridine-2-carbothioamide
PubChem CID103533736
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name3-[(3-methoxypyrrolidin-1-yl)methyl]pyridine-2-carbothioamide
SMILESCOC1CCN(Cc2cccnc2C(N)=S)C1
InChIInChI=1S/C12H17N3OS/c1-16-10-4-6-15(8-10)7-9-3-2-5-14-11(9)12(13)17/h2-3,5,10H,4,6-8H2,1H3,(H2,13,17)
InChIKeyGRVJUQNLOISSJI-UHFFFAOYSA-N
XLogP0.94
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 50.94
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

3-[(3-methoxy-4-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide
CID 102958093
3-[(3-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide
CID 62893261
3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]pyridine-2-carbothioamide
CID 81199502
2-chloro-6-[(3-methoxypyrrolidin-1-yl)methyl]phenol
CID 103542192
3-[(2-ethylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide
CID 62894282
3-[(3-hydroxypyrrolidin-1-yl)methyl]pyridine-2-carboximidamide
CID 62943758
3-[(2-cyclopentylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide
CID 62893453
3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)pyridine-2-carbothioamide
CID 55128508
(3R)-1-benzyl-3-methoxypyrrolidine
CID 157327886
3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]pyridine-2-carbothioamide
CID 62894984
(3R)-1-[(3-bromo-2-chlorophenyl)methyl]-3-methoxypyrrolidine
CID 172647800
3-[(4-methylpiperidin-1-yl)methyl]pyridine-2-carboxylic acid
CID 55145932

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxypyrrolidin-1-yl)methyl]pyridine-2-carbothioamide?
The IUPAC name of 3-[(3-methoxypyrrolidin-1-yl)methyl]pyridine-2-carbothioamide (CID 103533736) is 3-[(3-methoxypyrrolidin-1-yl)methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 3-[(3-methoxypyrrolidin-1-yl)methyl]pyridine-2-carbothioamide?
The canonical SMILES for 3-[(3-methoxypyrrolidin-1-yl)methyl]pyridine-2-carbothioamide is COC1CCN(Cc2cccnc2C(N)=S)C1.
What is the InChIKey of 3-[(3-methoxypyrrolidin-1-yl)methyl]pyridine-2-carbothioamide?
The InChIKey is GRVJUQNLOISSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-16-10-4-6-15(8-10)7-9-3-2-5-14-11(9)12(13)17/h2-3,5,10H,4,6-8H2,1H3,(H2,13,17).
What are the key properties of 3-[(3-methoxypyrrolidin-1-yl)methyl]pyridine-2-carbothioamide?
3-[(3-methoxypyrrolidin-1-yl)methyl]pyridine-2-carbothioamide has a molecular weight of 251.35 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxypyrrolidin-1-yl)methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 103533736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).