2-[(3-methoxyoxolan-3-yl)methylamino]-4-methylpyridine-3-carbothioamide

C13H19N3O2S — CID 104761865

IUPAC2-[(3-methoxyoxolan-3-yl)methylamino]-4-methylpyridine-3-carbothioamide
SMILESCOC1(CNc2nccc(C)c2C(N)=S)CCOC1
InChIInChI=1S/C13H19N3O2S/c1-9-3-5-15-12(10(9)11(14)19)16-7-13(17-2)4-6-18-8-13/h3,5H,4,6-8H2,1-2H3,(H2,14,19)(H,15,16)
InChIKeyOSBUSLXHCOBKHQ-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.24
Rot. Bonds5

About 2-[(3-methoxyoxolan-3-yl)methylamino]-4-methylpyridine-3-carbothioamide

2-[(3-methoxyoxolan-3-yl)methylamino]-4-methylpyridine-3-carbothioamide (PubChem CID 104761865) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[(3-methoxyoxolan-3-yl)methylamino]-4-methylpyridine-3-carbothioamide.

Molecular Properties

Compound Name2-[(3-methoxyoxolan-3-yl)methylamino]-4-methylpyridine-3-carbothioamide
PubChem CID104761865
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name2-[(3-methoxyoxolan-3-yl)methylamino]-4-methylpyridine-3-carbothioamide
SMILESCOC1(CNc2nccc(C)c2C(N)=S)CCOC1
InChIInChI=1S/C13H19N3O2S/c1-9-3-5-15-12(10(9)11(14)19)16-7-13(17-2)4-6-18-8-13/h3,5H,4,6-8H2,1-2H3,(H2,14,19)(H,15,16)
InChIKeyOSBUSLXHCOBKHQ-UHFFFAOYSA-N
XLogP1.24
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-methoxyoxolan-3-yl)methylamino]pyridine-2-carbothioamide
CID 104761878
3-[(3-methoxyoxolan-3-yl)methylamino]pyridine-2-carbothioamide
CID 104761872
5-[(3-methoxyoxolan-3-yl)methylamino]pyrazine-2-carbothioamide
CID 104761862
3-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]pyridin-2-amine
CID 104705532
2-[[1-(dimethylamino)cyclopentyl]methylamino]-4-methylpyridine-3-carbothioamide
CID 83121322
4-bromo-2-[(3-methoxyoxolan-3-yl)methylamino]benzenecarbothioamide
CID 114903512
2-[(3-methoxyoxolan-3-yl)methylamino]-6-methylpyridine-4-carbothioamide
CID 114767963
6-hydrazinyl-N-[(3-methoxyoxolan-3-yl)methyl]-5-methylpyrimidin-4-amine
CID 104767552
3,5-difluoro-4-[(3-methoxyoxolan-3-yl)methylamino]benzenecarbothioamide
CID 104761871
2-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]pyridin-4-amine
CID 104764554
6-chloro-4-N-[(3-methoxyoxolan-3-yl)methyl]pyrimidine-4,5-diamine
CID 104759022
3-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-5-methylpyridin-2-amine
CID 105367120

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyoxolan-3-yl)methylamino]-4-methylpyridine-3-carbothioamide?
The IUPAC name of 2-[(3-methoxyoxolan-3-yl)methylamino]-4-methylpyridine-3-carbothioamide (CID 104761865) is 2-[(3-methoxyoxolan-3-yl)methylamino]-4-methylpyridine-3-carbothioamide.
What is the SMILES notation for 2-[(3-methoxyoxolan-3-yl)methylamino]-4-methylpyridine-3-carbothioamide?
The canonical SMILES for 2-[(3-methoxyoxolan-3-yl)methylamino]-4-methylpyridine-3-carbothioamide is COC1(CNc2nccc(C)c2C(N)=S)CCOC1.
What is the InChIKey of 2-[(3-methoxyoxolan-3-yl)methylamino]-4-methylpyridine-3-carbothioamide?
The InChIKey is OSBUSLXHCOBKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-9-3-5-15-12(10(9)11(14)19)16-7-13(17-2)4-6-18-8-13/h3,5H,4,6-8H2,1-2H3,(H2,14,19)(H,15,16).
What are the key properties of 2-[(3-methoxyoxolan-3-yl)methylamino]-4-methylpyridine-3-carbothioamide?
2-[(3-methoxyoxolan-3-yl)methylamino]-4-methylpyridine-3-carbothioamide has a molecular weight of 281.38 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyoxolan-3-yl)methylamino]-4-methylpyridine-3-carbothioamide is sourced from PubChem (CID 104761865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).