2-[(3-methoxyoxolan-3-yl)methylamino]-6-methylpyridine-4-carbothioamide

C13H19N3O2S — CID 114767963

IUPAC2-[(3-methoxyoxolan-3-yl)methylamino]-6-methylpyridine-4-carbothioamide
SMILESCOC1(CNc2cc(C(N)=S)cc(C)n2)CCOC1
InChIInChI=1S/C13H19N3O2S/c1-9-5-10(12(14)19)6-11(16-9)15-7-13(17-2)3-4-18-8-13/h5-6H,3-4,7-8H2,1-2H3,(H2,14,19)(H,15,16)
InChIKeyJMOZVCDXAXNZIF-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.24
Rot. Bonds5

About 2-[(3-methoxyoxolan-3-yl)methylamino]-6-methylpyridine-4-carbothioamide

2-[(3-methoxyoxolan-3-yl)methylamino]-6-methylpyridine-4-carbothioamide (PubChem CID 114767963) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[(3-methoxyoxolan-3-yl)methylamino]-6-methylpyridine-4-carbothioamide.

Molecular Properties

Compound Name2-[(3-methoxyoxolan-3-yl)methylamino]-6-methylpyridine-4-carbothioamide
PubChem CID114767963
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name2-[(3-methoxyoxolan-3-yl)methylamino]-6-methylpyridine-4-carbothioamide
SMILESCOC1(CNc2cc(C(N)=S)cc(C)n2)CCOC1
InChIInChI=1S/C13H19N3O2S/c1-9-5-10(12(14)19)6-11(16-9)15-7-13(17-2)3-4-18-8-13/h5-6H,3-4,7-8H2,1-2H3,(H2,14,19)(H,15,16)
InChIKeyJMOZVCDXAXNZIF-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

2-[(3-methoxyoxolan-3-yl)methylamino]-6-methylpyridine-4-carboxylic acid
CID 104762268
3,5-difluoro-4-[(3-methoxyoxolan-3-yl)methylamino]benzenecarbothioamide
CID 104761871
5-[(3-methoxyoxolan-3-yl)methylamino]pyrazine-2-carbothioamide
CID 104761862
6-hydrazinyl-4-N-[(3-methoxyoxolan-3-yl)methyl]pyrimidine-2,4-diamine
CID 104767560
4-bromo-2-[(3-methoxyoxolan-3-yl)methylamino]benzenecarbothioamide
CID 114903512
4-[(3-methoxyoxolan-3-yl)methylamino]pyridine-2-carbothioamide
CID 104761878
4-N-[(3-methoxyoxolan-3-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114565777
6-hydrazinyl-N-[(3-methoxyoxolan-3-yl)methyl]-4-(trifluoromethyl)pyridin-2-amine
CID 102721097
3-[(3-methoxyoxolan-3-yl)methylamino]pyridine-2-carbothioamide
CID 104761872
2-[(3-methoxyoxolan-3-yl)methylamino]-4-methylpyridine-3-carbothioamide
CID 104761865
6-N-ethyl-4-N-[(3-methoxyoxolan-3-yl)methyl]-2-propylpyrimidine-4,6-diamine
CID 104767328
2-cyclopropyl-6-N-ethyl-4-N-[(3-methoxyoxolan-3-yl)methyl]pyrimidine-4,6-diamine
CID 104767445

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyoxolan-3-yl)methylamino]-6-methylpyridine-4-carbothioamide?
The IUPAC name of 2-[(3-methoxyoxolan-3-yl)methylamino]-6-methylpyridine-4-carbothioamide (CID 114767963) is 2-[(3-methoxyoxolan-3-yl)methylamino]-6-methylpyridine-4-carbothioamide.
What is the SMILES notation for 2-[(3-methoxyoxolan-3-yl)methylamino]-6-methylpyridine-4-carbothioamide?
The canonical SMILES for 2-[(3-methoxyoxolan-3-yl)methylamino]-6-methylpyridine-4-carbothioamide is COC1(CNc2cc(C(N)=S)cc(C)n2)CCOC1.
What is the InChIKey of 2-[(3-methoxyoxolan-3-yl)methylamino]-6-methylpyridine-4-carbothioamide?
The InChIKey is JMOZVCDXAXNZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-9-5-10(12(14)19)6-11(16-9)15-7-13(17-2)3-4-18-8-13/h5-6H,3-4,7-8H2,1-2H3,(H2,14,19)(H,15,16).
What are the key properties of 2-[(3-methoxyoxolan-3-yl)methylamino]-6-methylpyridine-4-carbothioamide?
2-[(3-methoxyoxolan-3-yl)methylamino]-6-methylpyridine-4-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]-6-methylpyridine-4-carbothioamide is sourced from PubChem (CID 114767963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).