2-[2-[methyl(oxolan-2-ylmethyl)amino]ethoxy]benzenecarbothioamide

C15H22N2O2S — CID 61432572

IUPAC2-[2-[methyl(oxolan-2-ylmethyl)amino]ethoxy]benzenecarbothioamide
SMILESCN(CCOc1ccccc1C(N)=S)CC1CCCO1
InChIInChI=1S/C15H22N2O2S/c1-17(11-12-5-4-9-18-12)8-10-19-14-7-3-2-6-13(14)15(16)20/h2-3,6-7,12H,4-5,8-11H2,1H3,(H2,16,20)
InChIKeyYEYGXGSDRZRAFV-UHFFFAOYSA-N
MW294.42 g/mol
LogP1.81
Rot. Bonds7

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

2-[2-[methyl(oxolan-2-ylmethyl)amino]ethoxy]benzenecarbothioamide (PubChem CID 61432572) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 2-[2-[methyl(oxolan-2-ylmethyl)amino]ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-[2-[methyl(oxolan-2-ylmethyl)amino]ethoxy]benzenecarbothioamide
PubChem CID61432572
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name2-[2-[methyl(oxolan-2-ylmethyl)amino]ethoxy]benzenecarbothioamide
SMILESCN(CCOc1ccccc1C(N)=S)CC1CCCO1
InChIInChI=1S/C15H22N2O2S/c1-17(11-12-5-4-9-18-12)8-10-19-14-7-3-2-6-13(14)15(16)20/h2-3,6-7,12H,4-5,8-11H2,1H3,(H2,16,20)
InChIKeyYEYGXGSDRZRAFV-UHFFFAOYSA-N
XLogP1.81
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.81
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

2-[2-[ethyl(oxolan-2-ylmethyl)amino]ethoxy]benzenecarbothioamide
CID 61434361
2-[4-[2-[methyl(oxolan-2-ylmethyl)amino]ethoxy]phenyl]ethanethioamide
CID 61432522
4-[2-[methyl(oxolan-2-ylmethyl)amino]ethoxy]aniline
CID 61431012
1-[2-[2-[ethyl(oxolan-2-ylmethyl)amino]ethoxy]phenyl]ethanone
CID 61434391
2-[3-[methyl(oxolan-3-yl)amino]propoxy]benzenecarbothioamide
CID 82737803
2-(oxolan-2-ylmethoxy)benzamide
CID 24633130
2-[2-[methyl(2-methylbutyl)amino]ethoxy]benzenecarbothioamide
CID 43295824
2-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]ethoxy]benzenecarbothioamide
CID 43526313
2-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzenecarbothioamide
CID 43563443
5-bromo-2-[3-(oxolan-2-yl)propoxy]benzenecarbothioamide
CID 83146040
2-(4-methoxyphenoxy)-N-methyl-N-(oxan-2-ylmethyl)ethanamine
CID 91834866
2-[2-[methyl(oxolan-2-ylmethyl)amino]ethyl]benzoic acid
CID 104548757

Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl(oxolan-2-ylmethyl)amino]ethoxy]benzenecarbothioamide?
The IUPAC name of 2-[2-[methyl(oxolan-2-ylmethyl)amino]ethoxy]benzenecarbothioamide (CID 61432572) is 2-[2-[methyl(oxolan-2-ylmethyl)amino]ethoxy]benzenecarbothioamide.
What is the SMILES notation for 2-[2-[methyl(oxolan-2-ylmethyl)amino]ethoxy]benzenecarbothioamide?
The canonical SMILES for 2-[2-[methyl(oxolan-2-ylmethyl)amino]ethoxy]benzenecarbothioamide is CN(CCOc1ccccc1C(N)=S)CC1CCCO1.
What is the InChIKey of 2-[2-[methyl(oxolan-2-ylmethyl)amino]ethoxy]benzenecarbothioamide?
The InChIKey is YEYGXGSDRZRAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-17(11-12-5-4-9-18-12)8-10-19-14-7-3-2-6-13(14)15(16)20/h2-3,6-7,12H,4-5,8-11H2,1H3,(H2,16,20).
What are the key properties of 2-[2-[methyl(oxolan-2-ylmethyl)amino]ethoxy]benzenecarbothioamide?
2-[2-[methyl(oxolan-2-ylmethyl)amino]ethoxy]benzenecarbothioamide has a molecular weight of 294.42 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl(oxolan-2-ylmethyl)amino]ethoxy]benzenecarbothioamide is sourced from PubChem (CID 61432572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).