3-[[bis(2-methoxyethyl)amino]methyl]pyridine-2-carbothioamide

C13H21N3O2S — CID 55128366

IUPAC3-[[bis(2-methoxyethyl)amino]methyl]pyridine-2-carbothioamide
SMILESCOCCN(CCOC)Cc1cccnc1C(N)=S
InChIInChI=1S/C13H21N3O2S/c1-17-8-6-16(7-9-18-2)10-11-4-3-5-15-12(11)13(14)19/h3-5H,6-10H2,1-2H3,(H2,14,19)
InChIKeyAFFNMDWFIVTJNF-UHFFFAOYSA-N
MW283.40 g/mol
LogP0.81
Rot. Bonds9

About 3-[[bis(2-methoxyethyl)amino]methyl]pyridine-2-carbothioamide

3-[[bis(2-methoxyethyl)amino]methyl]pyridine-2-carbothioamide (PubChem CID 55128366) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 3-[[bis(2-methoxyethyl)amino]methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[[bis(2-methoxyethyl)amino]methyl]pyridine-2-carbothioamide
PubChem CID55128366
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name3-[[bis(2-methoxyethyl)amino]methyl]pyridine-2-carbothioamide
SMILESCOCCN(CCOC)Cc1cccnc1C(N)=S
InChIInChI=1S/C13H21N3O2S/c1-17-8-6-16(7-9-18-2)10-11-4-3-5-15-12(11)13(14)19/h3-5H,6-10H2,1-2H3,(H2,14,19)
InChIKeyAFFNMDWFIVTJNF-UHFFFAOYSA-N
XLogP0.81
TPSA60.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[butyl(ethyl)amino]methyl]pyridine-2-carbothioamide
CID 55128126
3-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carbothioamide
CID 62894279
3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyridine-2-carbothioamide
CID 62894793
3-[bis(2-methoxyethyl)amino]pyrazine-2-carbothioamide
CID 62684960
4-[[bis(2-methoxyethyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 61418959
3-[(N,3,5-trimethylanilino)methyl]pyridine-2-carbothioamide
CID 62893957
3-[[2-methoxyethyl(pentan-3-yl)amino]methyl]pyridine-2-carboxylic acid
CID 63075429
3-[[3-methoxypropyl(methyl)amino]methyl]pyridine-2-carboxylic acid
CID 55179540
3-[(2-chloro-3-fluorophenyl)methyl-(2-methoxyethyl)amino]propanethioamide
CID 112652288
2-[2-methoxyethyl(propan-2-yl)amino]pyridine-3-carbothioamide
CID 82951921
3-(pentoxymethyl)pyridine-2-carbothioamide
CID 62894304
3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyridine-2-carbothioamide
CID 112587680

Frequently Asked Questions

What is the IUPAC name of 3-[[bis(2-methoxyethyl)amino]methyl]pyridine-2-carbothioamide?
The IUPAC name of 3-[[bis(2-methoxyethyl)amino]methyl]pyridine-2-carbothioamide (CID 55128366) is 3-[[bis(2-methoxyethyl)amino]methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 3-[[bis(2-methoxyethyl)amino]methyl]pyridine-2-carbothioamide?
The canonical SMILES for 3-[[bis(2-methoxyethyl)amino]methyl]pyridine-2-carbothioamide is COCCN(CCOC)Cc1cccnc1C(N)=S.
What is the InChIKey of 3-[[bis(2-methoxyethyl)amino]methyl]pyridine-2-carbothioamide?
The InChIKey is AFFNMDWFIVTJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-17-8-6-16(7-9-18-2)10-11-4-3-5-15-12(11)13(14)19/h3-5H,6-10H2,1-2H3,(H2,14,19).
What are the key properties of 3-[[bis(2-methoxyethyl)amino]methyl]pyridine-2-carbothioamide?
3-[[bis(2-methoxyethyl)amino]methyl]pyridine-2-carbothioamide has a molecular weight of 283.40 g/mol, XLogP of 0.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[bis(2-methoxyethyl)amino]methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 55128366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).