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

C12H17N3O2S — CID 104761872

IUPAC3-[(3-methoxyoxolan-3-yl)methylamino]pyridine-2-carbothioamide
SMILESCOC1(CNc2cccnc2C(N)=S)CCOC1
InChIInChI=1S/C12H17N3O2S/c1-16-12(4-6-17-8-12)7-15-9-3-2-5-14-10(9)11(13)18/h2-3,5,15H,4,6-8H2,1H3,(H2,13,18)
InChIKeyHZTXHJLOZQYSTG-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.93
Rot. Bonds5

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

3-[(3-methoxyoxolan-3-yl)methylamino]pyridine-2-carbothioamide (PubChem CID 104761872) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-[(3-methoxyoxolan-3-yl)methylamino]pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[(3-methoxyoxolan-3-yl)methylamino]pyridine-2-carbothioamide
PubChem CID104761872
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name3-[(3-methoxyoxolan-3-yl)methylamino]pyridine-2-carbothioamide
SMILESCOC1(CNc2cccnc2C(N)=S)CCOC1
InChIInChI=1S/C12H17N3O2S/c1-16-12(4-6-17-8-12)7-15-9-3-2-5-14-10(9)11(13)18/h2-3,5,15H,4,6-8H2,1H3,(H2,13,18)
InChIKeyHZTXHJLOZQYSTG-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

3-[2-(2,2,2-Trifluoroethoxy)ethylamino]pyridine-2-carbothioamide
CID 81595810
N-(2-methyloxolan-3-yl)-6-(trifluoromethyl)pyridin-3-amine
CID 82811236
N-(oxolan-3-yl)-6-(trifluoromethyl)pyridin-3-amine
CID 82811665
N-(oxolan-3-ylmethyl)-6-(trifluoromethyl)pyridin-3-amine
CID 82811907
N-(2,2,5,5-tetramethyloxolan-3-yl)-6-(trifluoromethyl)pyridin-3-amine
CID 82812038
N-(3-ethoxy-2-methoxycyclobutyl)-6-(trifluoromethyl)pyridin-3-amine
CID 104010410
6-fluoro-N-(2,2,5,5-tetramethyloxolan-3-yl)pyridin-3-amine
CID 104668781
1-(5-fluoro-2-pyridinyl)-N-[(3-methoxyoxolan-3-yl)methyl]propan-1-amine
CID 104705835
1-(5-fluoro-2-pyridinyl)-N-[(3-methoxyoxolan-3-yl)methyl]ethanamine
CID 104705954
2-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]pyridin-4-amine
CID 104764554
5-[2-(2,2-Difluoroethoxy)ethylamino]pyridine-2-carbothioamide
CID 105913078
3-[[[5-Amino-2-(trifluoromethyl)-4-pyridinyl]amino]methyl]oxolan-3-ol
CID 106099541

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyoxolan-3-yl)methylamino]pyridine-2-carbothioamide?
The IUPAC name of 3-[(3-methoxyoxolan-3-yl)methylamino]pyridine-2-carbothioamide (CID 104761872) is 3-[(3-methoxyoxolan-3-yl)methylamino]pyridine-2-carbothioamide.
What is the SMILES notation for 3-[(3-methoxyoxolan-3-yl)methylamino]pyridine-2-carbothioamide?
The canonical SMILES for 3-[(3-methoxyoxolan-3-yl)methylamino]pyridine-2-carbothioamide is COC1(CNc2cccnc2C(N)=S)CCOC1.
What is the InChIKey of 3-[(3-methoxyoxolan-3-yl)methylamino]pyridine-2-carbothioamide?
The InChIKey is HZTXHJLOZQYSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-16-12(4-6-17-8-12)7-15-9-3-2-5-14-10(9)11(13)18/h2-3,5,15H,4,6-8H2,1H3,(H2,13,18).
What are the key properties of 3-[(3-methoxyoxolan-3-yl)methylamino]pyridine-2-carbothioamide?
3-[(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 3-[(3-methoxyoxolan-3-yl)methylamino]pyridine-2-carbothioamide is sourced from PubChem (CID 104761872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).