2-[3-[[ethyl(2-pyridin-4-ylethyl)amino]methyl]phenyl]ethanethioamide

C18H23N3S — CID 94722766

IUPAC2-[3-[[ethyl(2-pyridin-4-ylethyl)amino]methyl]phenyl]ethanethioamide
SMILESCCN(CCc1ccncc1)Cc1cccc(CC(N)=S)c1
InChIInChI=1S/C18H23N3S/c1-2-21(11-8-15-6-9-20-10-7-15)14-17-5-3-4-16(12-17)13-18(19)22/h3-7,9-10,12H,2,8,11,13-14H2,1H3,(H2,19,22)
InChIKeyWCOXDSFERXYJLU-UHFFFAOYSA-N
MW313.47 g/mol
LogP2.97
Rot. Bonds8

About 2-[3-[[ethyl(2-pyridin-4-ylethyl)amino]methyl]phenyl]ethanethioamide

2-[3-[[ethyl(2-pyridin-4-ylethyl)amino]methyl]phenyl]ethanethioamide (PubChem CID 94722766) has the molecular formula C18H23N3S and a molecular weight of 313.47 g/mol. Its IUPAC name is 2-[3-[[ethyl(2-pyridin-4-ylethyl)amino]methyl]phenyl]ethanethioamide.

Molecular Properties

Compound Name2-[3-[[ethyl(2-pyridin-4-ylethyl)amino]methyl]phenyl]ethanethioamide
PubChem CID94722766
Molecular FormulaC18H23N3S
Molecular Weight313.47 g/mol
Exact Mass313.16
IUPAC Name2-[3-[[ethyl(2-pyridin-4-ylethyl)amino]methyl]phenyl]ethanethioamide
SMILESCCN(CCc1ccncc1)Cc1cccc(CC(N)=S)c1
InChIInChI=1S/C18H23N3S/c1-2-21(11-8-15-6-9-20-10-7-15)14-17-5-3-4-16(12-17)13-18(19)22/h3-7,9-10,12H,2,8,11,13-14H2,1H3,(H2,19,22)
InChIKeyWCOXDSFERXYJLU-UHFFFAOYSA-N
XLogP2.97
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 52.97
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

3-[[ethyl(2-pyridin-4-ylethyl)amino]methyl]benzoic acid
CID 82183854
3-[ethyl(2-pyridin-3-ylethyl)amino]propanethioamide
CID 63264785
N,2-diethyl-N-(2-pyridin-4-ylethyl)butan-1-amine
CID 78896115
5-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879261
2-[benzyl(2-pyridin-4-ylethyl)amino]ethanol
CID 60649363
4-[[butyl(ethyl)amino]methyl]pyridine-2-carbothioamide
CID 63880501
4-[2-[benzyl(ethyl)amino]ethyl]phenol
CID 82187934
1-N-ethyl-3-methyl-1-N-(pyridin-4-ylmethyl)butane-1,3-diamine
CID 64677497
3-[ethyl(2-pyridin-4-ylethyl)amino]-1-thiophen-2-ylpropan-1-ol
CID 82074199
3-[methyl(2-pyridin-4-ylethyl)amino]pentanethioamide
CID 54945704
N-benzyl-N-[[3-[(dibenzylamino)methyl]phenyl]methyl]-2-phenylethanamine
CID 163873740
2-[ethyl(2-thiophen-2-ylethyl)amino]ethanethioamide
CID 63775676

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[ethyl(2-pyridin-4-ylethyl)amino]methyl]phenyl]ethanethioamide?
The IUPAC name of 2-[3-[[ethyl(2-pyridin-4-ylethyl)amino]methyl]phenyl]ethanethioamide (CID 94722766) is 2-[3-[[ethyl(2-pyridin-4-ylethyl)amino]methyl]phenyl]ethanethioamide.
What is the SMILES notation for 2-[3-[[ethyl(2-pyridin-4-ylethyl)amino]methyl]phenyl]ethanethioamide?
The canonical SMILES for 2-[3-[[ethyl(2-pyridin-4-ylethyl)amino]methyl]phenyl]ethanethioamide is CCN(CCc1ccncc1)Cc1cccc(CC(N)=S)c1.
What is the InChIKey of 2-[3-[[ethyl(2-pyridin-4-ylethyl)amino]methyl]phenyl]ethanethioamide?
The InChIKey is WCOXDSFERXYJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3S/c1-2-21(11-8-15-6-9-20-10-7-15)14-17-5-3-4-16(12-17)13-18(19)22/h3-7,9-10,12H,2,8,11,13-14H2,1H3,(H2,19,22).
What are the key properties of 2-[3-[[ethyl(2-pyridin-4-ylethyl)amino]methyl]phenyl]ethanethioamide?
2-[3-[[ethyl(2-pyridin-4-ylethyl)amino]methyl]phenyl]ethanethioamide has a molecular weight of 313.47 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[ethyl(2-pyridin-4-ylethyl)amino]methyl]phenyl]ethanethioamide is sourced from PubChem (CID 94722766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).