2-[2-(3-methoxypropoxy)ethoxy]pyridine-3-carbothioamide

C12H18N2O3S — CID 103177659

IUPAC2-[2-(3-methoxypropoxy)ethoxy]pyridine-3-carbothioamide
SMILESCOCCCOCCOc1ncccc1C(N)=S
InChIInChI=1S/C12H18N2O3S/c1-15-6-3-7-16-8-9-17-12-10(11(13)18)4-2-5-14-12/h2,4-5H,3,6-9H2,1H3,(H2,13,18)
InChIKeyXCKXVWBUEIHBKY-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.15
Rot. Bonds9

About 2-[2-(3-methoxypropoxy)ethoxy]pyridine-3-carbothioamide

2-[2-(3-methoxypropoxy)ethoxy]pyridine-3-carbothioamide (PubChem CID 103177659) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-[2-(3-methoxypropoxy)ethoxy]pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-[2-(3-methoxypropoxy)ethoxy]pyridine-3-carbothioamide
PubChem CID103177659
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name2-[2-(3-methoxypropoxy)ethoxy]pyridine-3-carbothioamide
SMILESCOCCCOCCOc1ncccc1C(N)=S
InChIInChI=1S/C12H18N2O3S/c1-15-6-3-7-16-8-9-17-12-10(11(13)18)4-2-5-14-12/h2,4-5H,3,6-9H2,1H3,(H2,13,18)
InChIKeyXCKXVWBUEIHBKY-UHFFFAOYSA-N
XLogP1.15
TPSA66.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 54936297
3-[3-(2-methoxyethoxy)propoxy]pyrazine-2-carbothioamide
CID 103402515
3-(3-methoxypropoxy)pyridazine-4-carbothioamide
CID 80512547
2-(2-methoxyphenoxy)pyridine-3-carbothioamide
CID 24702703
2-(2-methylpropoxy)pyridine-3-carbothioamide
CID 24705507
2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide
CID 43291229
5-chloro-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 103177687
4-bromo-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 103177666
3-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 54936296
5-[2-(3-methoxypropoxy)ethoxy]pyridine-2-carbothioamide
CID 103177661
2-bromo-3-fluoro-4-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 107535726
[2-[2-(2-methoxyethoxy)ethoxy]-3-pyridinyl]methanol
CID 104564183

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methoxypropoxy)ethoxy]pyridine-3-carbothioamide?
The IUPAC name of 2-[2-(3-methoxypropoxy)ethoxy]pyridine-3-carbothioamide (CID 103177659) is 2-[2-(3-methoxypropoxy)ethoxy]pyridine-3-carbothioamide.
What is the SMILES notation for 2-[2-(3-methoxypropoxy)ethoxy]pyridine-3-carbothioamide?
The canonical SMILES for 2-[2-(3-methoxypropoxy)ethoxy]pyridine-3-carbothioamide is COCCCOCCOc1ncccc1C(N)=S.
What is the InChIKey of 2-[2-(3-methoxypropoxy)ethoxy]pyridine-3-carbothioamide?
The InChIKey is XCKXVWBUEIHBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-15-6-3-7-16-8-9-17-12-10(11(13)18)4-2-5-14-12/h2,4-5H,3,6-9H2,1H3,(H2,13,18).
What are the key properties of 2-[2-(3-methoxypropoxy)ethoxy]pyridine-3-carbothioamide?
2-[2-(3-methoxypropoxy)ethoxy]pyridine-3-carbothioamide has a molecular weight of 270.35 g/mol, XLogP of 1.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxypropoxy)ethoxy]pyridine-3-carbothioamide is sourced from PubChem (CID 103177659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).