2-[2-(2-methoxyethoxy)ethoxy]-6-methylpyridine-4-carbothioamide

C12H18N2O3S — CID 114768247

IUPAC2-[2-(2-methoxyethoxy)ethoxy]-6-methylpyridine-4-carbothioamide
SMILESCOCCOCCOc1cc(C(N)=S)cc(C)n1
InChIInChI=1S/C12H18N2O3S/c1-9-7-10(12(13)18)8-11(14-9)17-6-5-16-4-3-15-2/h7-8H,3-6H2,1-2H3,(H2,13,18)
InChIKeyRBDMTCXMNZVOLG-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.07
Rot. Bonds8

About 2-[2-(2-methoxyethoxy)ethoxy]-6-methylpyridine-4-carbothioamide

2-[2-(2-methoxyethoxy)ethoxy]-6-methylpyridine-4-carbothioamide (PubChem CID 114768247) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)ethoxy]-6-methylpyridine-4-carbothioamide.

Molecular Properties

Compound Name2-[2-(2-methoxyethoxy)ethoxy]-6-methylpyridine-4-carbothioamide
PubChem CID114768247
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name2-[2-(2-methoxyethoxy)ethoxy]-6-methylpyridine-4-carbothioamide
SMILESCOCCOCCOc1cc(C(N)=S)cc(C)n1
InChIInChI=1S/C12H18N2O3S/c1-9-7-10(12(13)18)8-11(14-9)17-6-5-16-4-3-15-2/h7-8H,3-6H2,1-2H3,(H2,13,18)
InChIKeyRBDMTCXMNZVOLG-UHFFFAOYSA-N
XLogP1.07
TPSA66.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.07
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]-6-methylpyridine-4-carbothioamide?
The IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]-6-methylpyridine-4-carbothioamide (CID 114768247) is 2-[2-(2-methoxyethoxy)ethoxy]-6-methylpyridine-4-carbothioamide.
What is the SMILES notation for 2-[2-(2-methoxyethoxy)ethoxy]-6-methylpyridine-4-carbothioamide?
The canonical SMILES for 2-[2-(2-methoxyethoxy)ethoxy]-6-methylpyridine-4-carbothioamide is COCCOCCOc1cc(C(N)=S)cc(C)n1.
What is the InChIKey of 2-[2-(2-methoxyethoxy)ethoxy]-6-methylpyridine-4-carbothioamide?
The InChIKey is RBDMTCXMNZVOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-9-7-10(12(13)18)8-11(14-9)17-6-5-16-4-3-15-2/h7-8H,3-6H2,1-2H3,(H2,13,18).
What are the key properties of 2-[2-(2-methoxyethoxy)ethoxy]-6-methylpyridine-4-carbothioamide?
2-[2-(2-methoxyethoxy)ethoxy]-6-methylpyridine-4-carbothioamide has a molecular weight of 270.35 g/mol, XLogP of 1.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyethoxy)ethoxy]-6-methylpyridine-4-carbothioamide is sourced from PubChem (CID 114768247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).