2-(2,6-dimethoxypyridine-3-carbonyl)-N-ethylpyrazolidine-1-carbothioamide

C14H20N4O3S — CID 3850000

IUPAC2-(2,6-dimethoxypyridine-3-carbonyl)-N-ethylpyrazolidine-1-carbothioamide
SMILESCCNC(=S)N1CCCN1C(=O)c1ccc(OC)nc1OC
InChIInChI=1S/C14H20N4O3S/c1-4-15-14(22)18-9-5-8-17(18)13(19)10-6-7-11(20-2)16-12(10)21-3/h6-7H,4-5,8-9H2,1-3H3,(H,15,22)
InChIKeyJHZRCJLIVLIBCO-UHFFFAOYSA-N
MW324.41 g/mol
LogP1.06
Rot. Bonds4

About 2-(2,6-dimethoxypyridine-3-carbonyl)-N-ethylpyrazolidine-1-carbothioamide

2-(2,6-dimethoxypyridine-3-carbonyl)-N-ethylpyrazolidine-1-carbothioamide (PubChem CID 3850000) has the molecular formula C14H20N4O3S and a molecular weight of 324.41 g/mol. Its IUPAC name is 2-(2,6-dimethoxypyridine-3-carbonyl)-N-ethylpyrazolidine-1-carbothioamide.

Molecular Properties

Compound Name2-(2,6-dimethoxypyridine-3-carbonyl)-N-ethylpyrazolidine-1-carbothioamide
PubChem CID3850000
Molecular FormulaC14H20N4O3S
Molecular Weight324.41 g/mol
Exact Mass324.13
IUPAC Name2-(2,6-dimethoxypyridine-3-carbonyl)-N-ethylpyrazolidine-1-carbothioamide
SMILESCCNC(=S)N1CCCN1C(=O)c1ccc(OC)nc1OC
InChIInChI=1S/C14H20N4O3S/c1-4-15-14(22)18-9-5-8-17(18)13(19)10-6-7-11(20-2)16-12(10)21-3/h6-7H,4-5,8-9H2,1-3H3,(H,15,22)
InChIKeyJHZRCJLIVLIBCO-UHFFFAOYSA-N
XLogP1.06
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[2-(2,6-dimethoxypyridine-3-carbonyl)pyrazolidin-1-yl]-3-oxopropanoate
CID 3867735
propyl 2-(2,6-dimethoxypyridine-3-carbonyl)pyrazolidine-1-carboxylate
CID 3845774
(2,6-dimethoxy-3-pyridinyl)-[2-(1-methylcyclopropanecarbonyl)pyrazolidin-1-yl]methanone
CID 3727600
(2,6-dimethoxy-3-pyridinyl)-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]methanone
CID 4670046
1-[2-(2,6-dimethoxypyridine-3-carbonyl)pyrazolidin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 5015263
1-[2-(2,6-dimethoxypyridine-3-carbonyl)pyrazolidin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 3755477
2-[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-4-yl]-6-methyl-N-(2-propoxyethyl)pyridine-3-carboxamide
CID 3864511
(2,6-dimethoxy-3-pyridinyl)-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 53192131
(E)-2,3-diamino-3-[2-amino-3-(2,6-dimethoxy-3-pyridinyl)-4-fluorophenyl]-N-ethylprop-2-enamide
CID 143493447
(2,6-dimethoxy-3-pyridinyl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 99991440
2-(2-methylsulfonylbenzoyl)-N-propylpyrazolidine-1-carbothioamide
CID 3832371
3-[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
CID 24791743

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethoxypyridine-3-carbonyl)-N-ethylpyrazolidine-1-carbothioamide?
The IUPAC name of 2-(2,6-dimethoxypyridine-3-carbonyl)-N-ethylpyrazolidine-1-carbothioamide (CID 3850000) is 2-(2,6-dimethoxypyridine-3-carbonyl)-N-ethylpyrazolidine-1-carbothioamide.
What is the SMILES notation for 2-(2,6-dimethoxypyridine-3-carbonyl)-N-ethylpyrazolidine-1-carbothioamide?
The canonical SMILES for 2-(2,6-dimethoxypyridine-3-carbonyl)-N-ethylpyrazolidine-1-carbothioamide is CCNC(=S)N1CCCN1C(=O)c1ccc(OC)nc1OC.
What is the InChIKey of 2-(2,6-dimethoxypyridine-3-carbonyl)-N-ethylpyrazolidine-1-carbothioamide?
The InChIKey is JHZRCJLIVLIBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3S/c1-4-15-14(22)18-9-5-8-17(18)13(19)10-6-7-11(20-2)16-12(10)21-3/h6-7H,4-5,8-9H2,1-3H3,(H,15,22).
What are the key properties of 2-(2,6-dimethoxypyridine-3-carbonyl)-N-ethylpyrazolidine-1-carbothioamide?
2-(2,6-dimethoxypyridine-3-carbonyl)-N-ethylpyrazolidine-1-carbothioamide has a molecular weight of 324.41 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethoxypyridine-3-carbonyl)-N-ethylpyrazolidine-1-carbothioamide is sourced from PubChem (CID 3850000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).