3-[2-[2-methoxyethyl(methyl)amino]ethylamino]pyridine-4-carbothioamide

C12H20N4OS — CID 113269668

IUPAC3-[2-[2-methoxyethyl(methyl)amino]ethylamino]pyridine-4-carbothioamide
SMILESCOCCN(C)CCNc1cnccc1C(N)=S
InChIInChI=1S/C12H20N4OS/c1-16(7-8-17-2)6-5-15-11-9-14-4-3-10(11)12(13)18/h3-4,9,15H,5-8H2,1-2H3,(H2,13,18)
InChIKeyACVIRJSBEDIZNI-UHFFFAOYSA-N
MW268.39 g/mol
LogP0.71
Rot. Bonds8

About 3-[2-[2-methoxyethyl(methyl)amino]ethylamino]pyridine-4-carbothioamide

3-[2-[2-methoxyethyl(methyl)amino]ethylamino]pyridine-4-carbothioamide (PubChem CID 113269668) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is 3-[2-[2-methoxyethyl(methyl)amino]ethylamino]pyridine-4-carbothioamide.

Molecular Properties

Compound Name3-[2-[2-methoxyethyl(methyl)amino]ethylamino]pyridine-4-carbothioamide
PubChem CID113269668
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC Name3-[2-[2-methoxyethyl(methyl)amino]ethylamino]pyridine-4-carbothioamide
SMILESCOCCN(C)CCNc1cnccc1C(N)=S
InChIInChI=1S/C12H20N4OS/c1-16(7-8-17-2)6-5-15-11-9-14-4-3-10(11)12(13)18/h3-4,9,15H,5-8H2,1-2H3,(H2,13,18)
InChIKeyACVIRJSBEDIZNI-UHFFFAOYSA-N
XLogP0.71
TPSA63.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[methyl(propan-2-yl)amino]ethylamino]pyridine-4-carbothioamide
CID 114288483
4-methoxy-2-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzenecarbothioamide
CID 81305583
2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzenecarbothioamide
CID 107934923
3-(ethylamino)-N-[2-[2-methoxyethyl(methyl)amino]ethyl]pyridine-4-carboxamide
CID 105069888
3-(2-fluoroethylamino)pyridine-4-carbothioamide
CID 130504428
3-(3-propoxypropylamino)pyridine-4-carbothioamide
CID 82940958
N'-(2-methoxyethyl)-N'-methyl-N-pyridin-4-ylethane-1,2-diamine
CID 62844188
2-[(4-carbamothioyl-3-pyridinyl)amino]-N,N-dimethylacetamide
CID 114288182
3-[2-(methanesulfonamido)ethylamino]pyridine-4-carbothioamide
CID 114288202
3-(3-methylsulfinylbutylamino)pyridine-4-carbothioamide
CID 113490495
3-(tert-butylamino)pyridine-4-carbothioamide
CID 114288000
3-(3-sulfamoylpropylamino)pyridine-4-carbothioamide
CID 114288424

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-methoxyethyl(methyl)amino]ethylamino]pyridine-4-carbothioamide?
The IUPAC name of 3-[2-[2-methoxyethyl(methyl)amino]ethylamino]pyridine-4-carbothioamide (CID 113269668) is 3-[2-[2-methoxyethyl(methyl)amino]ethylamino]pyridine-4-carbothioamide.
What is the SMILES notation for 3-[2-[2-methoxyethyl(methyl)amino]ethylamino]pyridine-4-carbothioamide?
The canonical SMILES for 3-[2-[2-methoxyethyl(methyl)amino]ethylamino]pyridine-4-carbothioamide is COCCN(C)CCNc1cnccc1C(N)=S.
What is the InChIKey of 3-[2-[2-methoxyethyl(methyl)amino]ethylamino]pyridine-4-carbothioamide?
The InChIKey is ACVIRJSBEDIZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS/c1-16(7-8-17-2)6-5-15-11-9-14-4-3-10(11)12(13)18/h3-4,9,15H,5-8H2,1-2H3,(H2,13,18).
What are the key properties of 3-[2-[2-methoxyethyl(methyl)amino]ethylamino]pyridine-4-carbothioamide?
3-[2-[2-methoxyethyl(methyl)amino]ethylamino]pyridine-4-carbothioamide has a molecular weight of 268.39 g/mol, XLogP of 0.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-methoxyethyl(methyl)amino]ethylamino]pyridine-4-carbothioamide is sourced from PubChem (CID 113269668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).