3-[2-[2-methoxyethyl(methyl)amino]ethoxy]benzenecarbothioamide

C13H20N2O2S — CID 61427151

IUPAC3-[2-[2-methoxyethyl(methyl)amino]ethoxy]benzenecarbothioamide
SMILESCOCCN(C)CCOc1cccc(C(N)=S)c1
InChIInChI=1S/C13H20N2O2S/c1-15(6-8-16-2)7-9-17-12-5-3-4-11(10-12)13(14)18/h3-5,10H,6-9H2,1-2H3,(H2,14,18)
InChIKeyFIACWQYCZYVIDU-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.28
Rot. Bonds8

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

3-[2-[2-methoxyethyl(methyl)amino]ethoxy]benzenecarbothioamide (PubChem CID 61427151) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 3-[2-[2-methoxyethyl(methyl)amino]ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-[2-[2-methoxyethyl(methyl)amino]ethoxy]benzenecarbothioamide
PubChem CID61427151
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name3-[2-[2-methoxyethyl(methyl)amino]ethoxy]benzenecarbothioamide
SMILESCOCCN(C)CCOc1cccc(C(N)=S)c1
InChIInChI=1S/C13H20N2O2S/c1-15(6-8-16-2)7-9-17-12-5-3-4-11(10-12)13(14)18/h3-5,10H,6-9H2,1-2H3,(H2,14,18)
InChIKeyFIACWQYCZYVIDU-UHFFFAOYSA-N
XLogP1.28
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.28
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

3-[2-[3-(dimethylamino)propyl-methylamino]ethoxy]benzenecarbothioamide
CID 63694187
3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethoxy]benzenecarbothioamide
CID 79382237
4-[2-[2-methoxyethyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 61427149
3-[3-[butyl(methyl)amino]propoxy]benzenecarbothioamide
CID 43290321
3-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]benzenecarbothioamide
CID 82938117
3-[2-[cyclopropylmethyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 54884258
3-[3-[5-hydroxypentyl(methyl)amino]propoxy]benzenecarbothioamide
CID 107199816
3-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 54936296
3-[2-[bis(2-methylpropyl)amino]ethoxy]benzenecarbothioamide
CID 61376930
3-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20985322
3-[3-(3-carbamothioylphenoxy)propyl-methylamino]-N-methylpropanamide
CID 106915665
3-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 22683307

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-methoxyethyl(methyl)amino]ethoxy]benzenecarbothioamide?
The IUPAC name of 3-[2-[2-methoxyethyl(methyl)amino]ethoxy]benzenecarbothioamide (CID 61427151) is 3-[2-[2-methoxyethyl(methyl)amino]ethoxy]benzenecarbothioamide.
What is the SMILES notation for 3-[2-[2-methoxyethyl(methyl)amino]ethoxy]benzenecarbothioamide?
The canonical SMILES for 3-[2-[2-methoxyethyl(methyl)amino]ethoxy]benzenecarbothioamide is COCCN(C)CCOc1cccc(C(N)=S)c1.
What is the InChIKey of 3-[2-[2-methoxyethyl(methyl)amino]ethoxy]benzenecarbothioamide?
The InChIKey is FIACWQYCZYVIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-15(6-8-16-2)7-9-17-12-5-3-4-11(10-12)13(14)18/h3-5,10H,6-9H2,1-2H3,(H2,14,18).
What are the key properties of 3-[2-[2-methoxyethyl(methyl)amino]ethoxy]benzenecarbothioamide?
3-[2-[2-methoxyethyl(methyl)amino]ethoxy]benzenecarbothioamide has a molecular weight of 268.38 g/mol, XLogP of 1.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-methoxyethyl(methyl)amino]ethoxy]benzenecarbothioamide is sourced from PubChem (CID 61427151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).