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

C12H17N3O2S — CID 104761878

IUPAC4-[(3-methoxyoxolan-3-yl)methylamino]pyridine-2-carbothioamide
SMILESCOC1(CNc2ccnc(C(N)=S)c2)CCOC1
InChIInChI=1S/C12H17N3O2S/c1-16-12(3-5-17-8-12)7-15-9-2-4-14-10(6-9)11(13)18/h2,4,6H,3,5,7-8H2,1H3,(H2,13,18)(H,14,15)
InChIKeyFTVAGAKRKLLKNK-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.93
Rot. Bonds5

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

4-[(3-methoxyoxolan-3-yl)methylamino]pyridine-2-carbothioamide (PubChem CID 104761878) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 4-[(3-methoxyoxolan-3-yl)methylamino]pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-[(3-methoxyoxolan-3-yl)methylamino]pyridine-2-carbothioamide
PubChem CID104761878
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name4-[(3-methoxyoxolan-3-yl)methylamino]pyridine-2-carbothioamide
SMILESCOC1(CNc2ccnc(C(N)=S)c2)CCOC1
InChIInChI=1S/C12H17N3O2S/c1-16-12(3-5-17-8-12)7-15-9-2-4-14-10(6-9)11(13)18/h2,4,6H,3,5,7-8H2,1H3,(H2,13,18)(H,14,15)
InChIKeyFTVAGAKRKLLKNK-UHFFFAOYSA-N
XLogP0.93
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.93
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

N-ethyl-4-[(3-methoxyoxolan-3-yl)methylamino]pyridine-2-carboxamide
CID 104705688
2-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]pyridin-4-amine
CID 104764554
5-[(3-methoxyoxolan-3-yl)methylamino]pyrazine-2-carbothioamide
CID 104761862
3-[(3-methoxyoxolan-3-yl)methylamino]pyridine-2-carbothioamide
CID 104761872
2-[(3-methoxyoxolan-3-yl)methylamino]-4-methylpyridine-3-carbothioamide
CID 104761865
4-bromo-2-[(3-methoxyoxolan-3-yl)methylamino]benzenecarbothioamide
CID 114903512
N'-hydroxy-4-[[(3-methoxyoxolan-3-yl)methylamino]methyl]pyridine-2-carboximidamide
CID 136816981
2-[(3-methoxyoxolan-3-yl)methylamino]-6-methylpyridine-4-carbothioamide
CID 114767963
6-chloro-N-[(3-methoxyoxolan-3-yl)methyl]pyridazin-4-amine
CID 114478239
2-ethoxy-4-N-[(3-methoxyoxolan-3-yl)methyl]benzene-1,4-diamine
CID 104759004
methyl 4-[(4-methyloxan-4-yl)methylamino]pyridine-2-carboxylate
CID 103742972
methyl 4-[(3-methoxyoxolan-3-yl)methylamino]pyrimidine-2-carboxylate
CID 104762745

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxyoxolan-3-yl)methylamino]pyridine-2-carbothioamide?
The IUPAC name of 4-[(3-methoxyoxolan-3-yl)methylamino]pyridine-2-carbothioamide (CID 104761878) is 4-[(3-methoxyoxolan-3-yl)methylamino]pyridine-2-carbothioamide.
What is the SMILES notation for 4-[(3-methoxyoxolan-3-yl)methylamino]pyridine-2-carbothioamide?
The canonical SMILES for 4-[(3-methoxyoxolan-3-yl)methylamino]pyridine-2-carbothioamide is COC1(CNc2ccnc(C(N)=S)c2)CCOC1.
What is the InChIKey of 4-[(3-methoxyoxolan-3-yl)methylamino]pyridine-2-carbothioamide?
The InChIKey is FTVAGAKRKLLKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-16-12(3-5-17-8-12)7-15-9-2-4-14-10(6-9)11(13)18/h2,4,6H,3,5,7-8H2,1H3,(H2,13,18)(H,14,15).
What are the key properties of 4-[(3-methoxyoxolan-3-yl)methylamino]pyridine-2-carbothioamide?
4-[(3-methoxyoxolan-3-yl)methylamino]pyridine-2-carbothioamide has a molecular weight of 267.35 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxyoxolan-3-yl)methylamino]pyridine-2-carbothioamide is sourced from PubChem (CID 104761878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).