6-(2-butoxyethoxy)pyridine-3-carbothioamide

C12H18N2O2S — CID 29001986

IUPAC6-(2-butoxyethoxy)pyridine-3-carbothioamide
SMILESCCCCOCCOc1ccc(C(N)=S)cn1
InChIInChI=1S/C12H18N2O2S/c1-2-3-6-15-7-8-16-11-5-4-10(9-14-11)12(13)17/h4-5,9H,2-3,6-8H2,1H3,(H2,13,17)
InChIKeyDVJOKQLKJNNUOA-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.91
Rot. Bonds8

About 6-(2-butoxyethoxy)pyridine-3-carbothioamide

6-(2-butoxyethoxy)pyridine-3-carbothioamide (PubChem CID 29001986) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 6-(2-butoxyethoxy)pyridine-3-carbothioamide.

Molecular Properties

Compound Name6-(2-butoxyethoxy)pyridine-3-carbothioamide
PubChem CID29001986
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name6-(2-butoxyethoxy)pyridine-3-carbothioamide
SMILESCCCCOCCOc1ccc(C(N)=S)cn1
InChIInChI=1S/C12H18N2O2S/c1-2-3-6-15-7-8-16-11-5-4-10(9-14-11)12(13)17/h4-5,9H,2-3,6-8H2,1H3,(H2,13,17)
InChIKeyDVJOKQLKJNNUOA-UHFFFAOYSA-N
XLogP1.91
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.91
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'}

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Related Compounds

6-[2-(2-methylpropoxy)ethoxy]pyridine-3-carbothioamide
CID 106447647
6-butoxypyridine-3-carboxamide
CID 506622
6-(2-butoxyethoxy)pyridin-3-amine
CID 3031377
4-(3-pentoxypropoxy)benzenecarbothioamide
CID 43291486
2-(2-butoxyethoxy)benzenecarbothioamide
CID 29001981
N'-hydroxy-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pyridine-3-carboximidamide
CID 104562144
6-(2,2-difluoroethoxy)pyridine-3-carbothioamide
CID 82004872
N-(3-butoxypropyl)-6-ethoxypyridine-3-carboxamide
CID 87002141
6-(2-pyridin-2-ylethoxy)pyridine-3-carbothioamide
CID 43128879
6-propan-2-yloxypyridine-3-carbothioamide
CID 24703491
4-(2-butoxyethoxymethyl)-3-chlorobenzenecarbothioamide
CID 102666550
2-[4-(2-butoxyethoxy)phenyl]ethanethioamide
CID 43291475

Frequently Asked Questions

What is the IUPAC name of 6-(2-butoxyethoxy)pyridine-3-carbothioamide?
The IUPAC name of 6-(2-butoxyethoxy)pyridine-3-carbothioamide (CID 29001986) is 6-(2-butoxyethoxy)pyridine-3-carbothioamide.
What is the SMILES notation for 6-(2-butoxyethoxy)pyridine-3-carbothioamide?
The canonical SMILES for 6-(2-butoxyethoxy)pyridine-3-carbothioamide is CCCCOCCOc1ccc(C(N)=S)cn1.
What is the InChIKey of 6-(2-butoxyethoxy)pyridine-3-carbothioamide?
The InChIKey is DVJOKQLKJNNUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-2-3-6-15-7-8-16-11-5-4-10(9-14-11)12(13)17/h4-5,9H,2-3,6-8H2,1H3,(H2,13,17).
What are the key properties of 6-(2-butoxyethoxy)pyridine-3-carbothioamide?
6-(2-butoxyethoxy)pyridine-3-carbothioamide has a molecular weight of 254.35 g/mol, XLogP of 1.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-butoxyethoxy)pyridine-3-carbothioamide is sourced from PubChem (CID 29001986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).