6-[2-(2-methylpropoxy)ethoxy]pyridine-3-carbothioamide

C12H18N2O2S — CID 106447647

IUPAC6-[2-(2-methylpropoxy)ethoxy]pyridine-3-carbothioamide
SMILESCC(C)COCCOc1ccc(C(N)=S)cn1
InChIInChI=1S/C12H18N2O2S/c1-9(2)8-15-5-6-16-11-4-3-10(7-14-11)12(13)17/h3-4,7,9H,5-6,8H2,1-2H3,(H2,13,17)
InChIKeyKNLNXWVYSRKDRT-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.77
Rot. Bonds7

About 6-[2-(2-methylpropoxy)ethoxy]pyridine-3-carbothioamide

6-[2-(2-methylpropoxy)ethoxy]pyridine-3-carbothioamide (PubChem CID 106447647) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 6-[2-(2-methylpropoxy)ethoxy]pyridine-3-carbothioamide.

Molecular Properties

Compound Name6-[2-(2-methylpropoxy)ethoxy]pyridine-3-carbothioamide
PubChem CID106447647
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name6-[2-(2-methylpropoxy)ethoxy]pyridine-3-carbothioamide
SMILESCC(C)COCCOc1ccc(C(N)=S)cn1
InChIInChI=1S/C12H18N2O2S/c1-9(2)8-15-5-6-16-11-4-3-10(7-14-11)12(13)17/h3-4,7,9H,5-6,8H2,1-2H3,(H2,13,17)
InChIKeyKNLNXWVYSRKDRT-UHFFFAOYSA-N
XLogP1.77
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[2-(2-methylpropoxy)ethoxy]pyridine-3-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(2-butoxyethoxy)pyridine-3-carbothioamide
CID 29001986
4-methyl-3-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
CID 107656607
3-bromo-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
CID 106447645
6-[3-(2-methylpropoxy)propylamino]pyridine-3-carbothioamide
CID 114098075
6-(2,2-difluoroethoxy)pyridine-3-carbothioamide
CID 82004872
5-chloro-2-[2-(2-methylpropoxy)ethoxy]pyridine
CID 106448551
6-propan-2-yloxypyridine-3-carbothioamide
CID 24703491
3-chloro-6-[2-(2-methylpropoxy)ethoxy]pyridazine
CID 106447482
2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]benzenecarbothioamide
CID 106447668
5-fluoro-2-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
CID 106447630
6-(2-pyridin-2-ylethoxy)pyridine-3-carbothioamide
CID 43128879
3-fluoro-4-[2-(2-methylpropoxy)ethoxymethyl]benzenecarbothioamide
CID 106447691

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-methylpropoxy)ethoxy]pyridine-3-carbothioamide?
The IUPAC name of 6-[2-(2-methylpropoxy)ethoxy]pyridine-3-carbothioamide (CID 106447647) is 6-[2-(2-methylpropoxy)ethoxy]pyridine-3-carbothioamide.
What is the SMILES notation for 6-[2-(2-methylpropoxy)ethoxy]pyridine-3-carbothioamide?
The canonical SMILES for 6-[2-(2-methylpropoxy)ethoxy]pyridine-3-carbothioamide is CC(C)COCCOc1ccc(C(N)=S)cn1.
What is the InChIKey of 6-[2-(2-methylpropoxy)ethoxy]pyridine-3-carbothioamide?
The InChIKey is KNLNXWVYSRKDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-9(2)8-15-5-6-16-11-4-3-10(7-14-11)12(13)17/h3-4,7,9H,5-6,8H2,1-2H3,(H2,13,17).
What are the key properties of 6-[2-(2-methylpropoxy)ethoxy]pyridine-3-carbothioamide?
6-[2-(2-methylpropoxy)ethoxy]pyridine-3-carbothioamide has a molecular weight of 254.35 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-methylpropoxy)ethoxy]pyridine-3-carbothioamide is sourced from PubChem (CID 106447647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).