3-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]benzenecarbothioamide

C16H26N2O2S — CID 82938117

IUPAC3-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]benzenecarbothioamide
SMILESCOCCN(CCCOc1cccc(C(N)=S)c1)C(C)C
InChIInChI=1S/C16H26N2O2S/c1-13(2)18(9-11-19-3)8-5-10-20-15-7-4-6-14(12-15)16(17)21/h4,6-7,12-13H,5,8-11H2,1-3H3,(H2,17,21)
InChIKeyQFFKLWBAOHSTHA-UHFFFAOYSA-N
MW310.46 g/mol
LogP2.45
Rot. Bonds10

About 3-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]benzenecarbothioamide

3-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]benzenecarbothioamide (PubChem CID 82938117) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 3-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]benzenecarbothioamide
PubChem CID82938117
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name3-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]benzenecarbothioamide
SMILESCOCCN(CCCOc1cccc(C(N)=S)c1)C(C)C
InChIInChI=1S/C16H26N2O2S/c1-13(2)18(9-11-19-3)8-5-10-20-15-7-4-6-14(12-15)16(17)21/h4,6-7,12-13H,5,8-11H2,1-3H3,(H2,17,21)
InChIKeyQFFKLWBAOHSTHA-UHFFFAOYSA-N
XLogP2.45
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-methoxyethyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 61427151
3-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 54936296
3-[2-[bis(2-methylpropyl)amino]ethoxy]benzenecarbothioamide
CID 61376930
3-[3-[butyl(methyl)amino]propoxy]benzenecarbothioamide
CID 43290321
3-[3-[5-hydroxypentyl(methyl)amino]propoxy]benzenecarbothioamide
CID 107199816
3-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20985322
3-[3-(2-propan-2-yloxyethoxy)propoxy]benzenecarbothioamide
CID 43291189
3-[2-[3-(dimethylamino)propyl-methylamino]ethoxy]benzenecarbothioamide
CID 63694187
3-[2-(3-ethylphenoxy)ethoxy]benzenecarbothioamide
CID 43291286
3-[[butan-2-yl(2-methoxyethyl)amino]methyl]benzenecarbothioamide
CID 54999621
3-(2-ethylsulfonylethoxy)benzenecarbothioamide
CID 43807796
3-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 22683307

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]benzenecarbothioamide?
The IUPAC name of 3-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]benzenecarbothioamide (CID 82938117) is 3-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]benzenecarbothioamide.
What is the SMILES notation for 3-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]benzenecarbothioamide?
The canonical SMILES for 3-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]benzenecarbothioamide is COCCN(CCCOc1cccc(C(N)=S)c1)C(C)C.
What is the InChIKey of 3-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]benzenecarbothioamide?
The InChIKey is QFFKLWBAOHSTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-13(2)18(9-11-19-3)8-5-10-20-15-7-4-6-14(12-15)16(17)21/h4,6-7,12-13H,5,8-11H2,1-3H3,(H2,17,21).
What are the key properties of 3-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]benzenecarbothioamide?
3-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]benzenecarbothioamide has a molecular weight of 310.46 g/mol, XLogP of 2.45, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]benzenecarbothioamide is sourced from PubChem (CID 82938117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).