2-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzenecarbothioamide

C16H19N3OS — CID 43563443

IUPAC2-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzenecarbothioamide
SMILESCN(CCOc1ccccc1C(N)=S)Cc1cccnc1
InChIInChI=1S/C16H19N3OS/c1-19(12-13-5-4-8-18-11-13)9-10-20-15-7-3-2-6-14(15)16(17)21/h2-8,11H,9-10,12H2,1H3,(H2,17,21)
InChIKeyNNSGFPOARKJFGE-UHFFFAOYSA-N
MW301.42 g/mol
LogP2.23
Rot. Bonds7

About 2-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzenecarbothioamide

2-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzenecarbothioamide (PubChem CID 43563443) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 2-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzenecarbothioamide
PubChem CID43563443
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name2-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzenecarbothioamide
SMILESCN(CCOc1ccccc1C(N)=S)Cc1cccnc1
InChIInChI=1S/C16H19N3OS/c1-19(12-13-5-4-8-18-11-13)9-10-20-15-7-3-2-6-14(15)16(17)21/h2-8,11H,9-10,12H2,1H3,(H2,17,21)
InChIKeyNNSGFPOARKJFGE-UHFFFAOYSA-N
XLogP2.23
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzenecarbothioamide
CID 43563444
2-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]ethoxy]benzenecarbothioamide
CID 43526313
2-[methyl(pyridin-3-ylmethyl)amino]pyridine-3-carbothioamide
CID 43563703
1-[2-[2-[methyl(pyridin-4-ylmethyl)amino]ethoxy]phenyl]ethanone
CID 62052597
2-[2-[methyl(2-methylbutyl)amino]ethoxy]benzenecarbothioamide
CID 43295824
4-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzoic acid
CID 43563550
[3-methyl-4-[3-[methyl(pyridin-3-ylmethyl)amino]propoxy]-1-benzofuran-2-yl]methanol
CID 22615073
2-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzenecarbothioamide
CID 104552086
2-[2-[methyl(oxolan-2-ylmethyl)amino]ethoxy]benzenecarbothioamide
CID 61432572
N'-methyl-N'-(pyridin-3-ylmethyl)butane-1,4-diamine
CID 43563175
3-bromo-N-methyl-N-(pyridin-3-ylmethyl)propan-1-amine
CID 61286516
1-(2-propoxyphenyl)-2-pyridin-3-ylethanone
CID 113438197

Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzenecarbothioamide?
The IUPAC name of 2-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzenecarbothioamide (CID 43563443) is 2-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzenecarbothioamide.
What is the SMILES notation for 2-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzenecarbothioamide?
The canonical SMILES for 2-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzenecarbothioamide is CN(CCOc1ccccc1C(N)=S)Cc1cccnc1.
What is the InChIKey of 2-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzenecarbothioamide?
The InChIKey is NNSGFPOARKJFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-19(12-13-5-4-8-18-11-13)9-10-20-15-7-3-2-6-14(15)16(17)21/h2-8,11H,9-10,12H2,1H3,(H2,17,21).
What are the key properties of 2-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzenecarbothioamide?
2-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzenecarbothioamide has a molecular weight of 301.42 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzenecarbothioamide is sourced from PubChem (CID 43563443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).