3-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide

C13H19NO3S — CID 54936296

IUPAC3-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
SMILESCOCCCOCCOc1cccc(C(N)=S)c1
InChIInChI=1S/C13H19NO3S/c1-15-6-3-7-16-8-9-17-12-5-2-4-11(10-12)13(14)18/h2,4-5,10H,3,6-9H2,1H3,(H2,14,18)
InChIKeyDJUPGFUHEKCNET-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.75
Rot. Bonds9

About 3-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide

3-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide (PubChem CID 54936296) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 3-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
PubChem CID54936296
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name3-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
SMILESCOCCCOCCOc1cccc(C(N)=S)c1
InChIInChI=1S/C13H19NO3S/c1-15-6-3-7-16-8-9-17-12-5-2-4-11(10-12)13(14)18/h2,4-5,10H,3,6-9H2,1H3,(H2,14,18)
InChIKeyDJUPGFUHEKCNET-UHFFFAOYSA-N
XLogP1.75
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.75
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-[3-(2-propan-2-yloxyethoxy)propoxy]benzenecarbothioamide
CID 43291189
3-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20985322
3-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 63073270
1-iodo-3-[2-(3-methoxypropoxy)ethoxy]benzene
CID 103179889
3-[2-[2-methoxyethyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 61427151
3-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 22683307
3-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]benzenecarbothioamide
CID 82938117
3-chloro-4-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 103177657
3-[2-(3-ethylphenoxy)ethoxy]benzenecarbothioamide
CID 43291286
3-[3-(2-methylphenoxy)propoxy]benzenecarbothioamide
CID 43290985
3-[[2-(3-methoxypropoxy)ethyl-methylamino]methyl]benzenecarbothioamide
CID 103179752
trifluoro-[3-[2-(3-methoxypropoxy)ethoxy]phenyl]boranuide
CID 103180900

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide?
The IUPAC name of 3-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide (CID 54936296) is 3-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 3-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide?
The canonical SMILES for 3-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide is COCCCOCCOc1cccc(C(N)=S)c1.
What is the InChIKey of 3-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide?
The InChIKey is DJUPGFUHEKCNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-15-6-3-7-16-8-9-17-12-5-2-4-11(10-12)13(14)18/h2,4-5,10H,3,6-9H2,1H3,(H2,14,18).
What are the key properties of 3-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide?
3-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide has a molecular weight of 269.37 g/mol, XLogP of 1.75, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 54936296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).