3-[ethyl(2-pyridin-3-ylethyl)amino]propanethioamide

C12H19N3S — CID 63264785

IUPAC3-[ethyl(2-pyridin-3-ylethyl)amino]propanethioamide
SMILESCCN(CCC(N)=S)CCc1cccnc1
InChIInChI=1S/C12H19N3S/c1-2-15(9-6-12(13)16)8-5-11-4-3-7-14-10-11/h3-4,7,10H,2,5-6,8-9H2,1H3,(H2,13,16)
InChIKeyAYKOVSRJCOBOSF-UHFFFAOYSA-N
MW237.37 g/mol
LogP1.62
Rot. Bonds7

About 3-[ethyl(2-pyridin-3-ylethyl)amino]propanethioamide

3-[ethyl(2-pyridin-3-ylethyl)amino]propanethioamide (PubChem CID 63264785) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is 3-[ethyl(2-pyridin-3-ylethyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[ethyl(2-pyridin-3-ylethyl)amino]propanethioamide
PubChem CID63264785
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC Name3-[ethyl(2-pyridin-3-ylethyl)amino]propanethioamide
SMILESCCN(CCC(N)=S)CCc1cccnc1
InChIInChI=1S/C12H19N3S/c1-2-15(9-6-12(13)16)8-5-11-4-3-7-14-10-11/h3-4,7,10H,2,5-6,8-9H2,1H3,(H2,13,16)
InChIKeyAYKOVSRJCOBOSF-UHFFFAOYSA-N
XLogP1.62
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-ethyl-N'-(2-pyridin-3-ylethyl)propane-1,3-diamine
CID 63264719
N,N-diethyl-3-pyridin-3-ylpropan-1-amine
CID 121009449
N'-propyl-N'-(2-pyridin-3-ylethyl)ethane-1,2-diamine
CID 63265157
3-[(3-methyl-1,2,4-thiadiazol-5-yl)-(pyridin-3-ylmethyl)amino]propanethioamide
CID 65268022
2-N-methyl-2-N-(2-pyridin-3-ylethyl)propane-1,2-diamine
CID 112708855
3-[methylsulfamoyl(pyridin-3-ylmethyl)amino]propanethioamide
CID 114808064
3-[(5-bromo-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanethioamide
CID 29301151
2-[propyl(2-pyridin-3-ylethyl)amino]acetonitrile
CID 63264561
3-[(4-bromo-1,3-thiazol-2-yl)-(pyridin-3-ylmethyl)amino]propanethioamide
CID 79399337
2-[3-[[ethyl(2-pyridin-4-ylethyl)amino]methyl]phenyl]ethanethioamide
CID 94722766
3-[ethyl-(3-methyl-2-pyridinyl)amino]propanethioamide
CID 62253148
2-[[propyl(2-pyridin-3-ylethyl)amino]methyl]aniline
CID 63262604

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(2-pyridin-3-ylethyl)amino]propanethioamide?
The IUPAC name of 3-[ethyl(2-pyridin-3-ylethyl)amino]propanethioamide (CID 63264785) is 3-[ethyl(2-pyridin-3-ylethyl)amino]propanethioamide.
What is the SMILES notation for 3-[ethyl(2-pyridin-3-ylethyl)amino]propanethioamide?
The canonical SMILES for 3-[ethyl(2-pyridin-3-ylethyl)amino]propanethioamide is CCN(CCC(N)=S)CCc1cccnc1.
What is the InChIKey of 3-[ethyl(2-pyridin-3-ylethyl)amino]propanethioamide?
The InChIKey is AYKOVSRJCOBOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S/c1-2-15(9-6-12(13)16)8-5-11-4-3-7-14-10-11/h3-4,7,10H,2,5-6,8-9H2,1H3,(H2,13,16).
What are the key properties of 3-[ethyl(2-pyridin-3-ylethyl)amino]propanethioamide?
3-[ethyl(2-pyridin-3-ylethyl)amino]propanethioamide has a molecular weight of 237.37 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(2-pyridin-3-ylethyl)amino]propanethioamide is sourced from PubChem (CID 63264785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).