5-[2-(3-methoxypropoxy)ethoxy]pyridine-2-carbothioamide

C12H18N2O3S — CID 103177661

IUPAC5-[2-(3-methoxypropoxy)ethoxy]pyridine-2-carbothioamide
SMILESCOCCCOCCOc1ccc(C(N)=S)nc1
InChIInChI=1S/C12H18N2O3S/c1-15-5-2-6-16-7-8-17-10-3-4-11(12(13)18)14-9-10/h3-4,9H,2,5-8H2,1H3,(H2,13,18)
InChIKeyQRLUBKMAJNNYKN-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.15
Rot. Bonds9

About 5-[2-(3-methoxypropoxy)ethoxy]pyridine-2-carbothioamide

5-[2-(3-methoxypropoxy)ethoxy]pyridine-2-carbothioamide (PubChem CID 103177661) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 5-[2-(3-methoxypropoxy)ethoxy]pyridine-2-carbothioamide.

Molecular Properties

Compound Name5-[2-(3-methoxypropoxy)ethoxy]pyridine-2-carbothioamide
PubChem CID103177661
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name5-[2-(3-methoxypropoxy)ethoxy]pyridine-2-carbothioamide
SMILESCOCCCOCCOc1ccc(C(N)=S)nc1
InChIInChI=1S/C12H18N2O3S/c1-15-5-2-6-16-7-8-17-10-3-4-11(12(13)18)14-9-10/h3-4,9H,2,5-8H2,1H3,(H2,13,18)
InChIKeyQRLUBKMAJNNYKN-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

5-(3-methoxypropoxy)pyridine-2-carbothioamide
CID 115488901
N'-hydroxy-5-[2-(2-methoxyethoxy)ethoxy]pyridine-2-carboximidamide
CID 136867042
5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pyridine-2-carboximidamide
CID 104562334
3-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 54936296
methyl 5-(2-methoxyethoxy)pyridine-2-carboxylate
CID 66665588
2-fluoro-5-[3-(2-methoxyethoxy)propoxy]pyridine
CID 103415782
5-(4-propoxyphenoxy)pyridine-2-carbothioamide
CID 115488868
2-[2-(3-methoxypropoxy)ethoxy]pyridine-3-carbothioamide
CID 103177659
2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 54936297
4-bromo-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 103177666
[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]methanol
CID 104564081
N-ethyl-1-[5-[2-(3-methoxypropoxy)ethoxy]-2-pyridinyl]ethanamine
CID 103178120

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-methoxypropoxy)ethoxy]pyridine-2-carbothioamide?
The IUPAC name of 5-[2-(3-methoxypropoxy)ethoxy]pyridine-2-carbothioamide (CID 103177661) is 5-[2-(3-methoxypropoxy)ethoxy]pyridine-2-carbothioamide.
What is the SMILES notation for 5-[2-(3-methoxypropoxy)ethoxy]pyridine-2-carbothioamide?
The canonical SMILES for 5-[2-(3-methoxypropoxy)ethoxy]pyridine-2-carbothioamide is COCCCOCCOc1ccc(C(N)=S)nc1.
What is the InChIKey of 5-[2-(3-methoxypropoxy)ethoxy]pyridine-2-carbothioamide?
The InChIKey is QRLUBKMAJNNYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-15-5-2-6-16-7-8-17-10-3-4-11(12(13)18)14-9-10/h3-4,9H,2,5-8H2,1H3,(H2,13,18).
What are the key properties of 5-[2-(3-methoxypropoxy)ethoxy]pyridine-2-carbothioamide?
5-[2-(3-methoxypropoxy)ethoxy]pyridine-2-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 5-[2-(3-methoxypropoxy)ethoxy]pyridine-2-carbothioamide is sourced from PubChem (CID 103177661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).