3-[3-(2-propan-2-yloxyethoxy)propoxy]benzenecarbothioamide

C15H23NO3S — CID 43291189

IUPAC3-[3-(2-propan-2-yloxyethoxy)propoxy]benzenecarbothioamide
SMILESCC(C)OCCOCCCOc1cccc(C(N)=S)c1
InChIInChI=1S/C15H23NO3S/c1-12(2)18-10-9-17-7-4-8-19-14-6-3-5-13(11-14)15(16)20/h3,5-6,11-12H,4,7-10H2,1-2H3,(H2,16,20)
InChIKeyBSGZOWQBPFUFME-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.53
Rot. Bonds10

About 3-[3-(2-propan-2-yloxyethoxy)propoxy]benzenecarbothioamide

3-[3-(2-propan-2-yloxyethoxy)propoxy]benzenecarbothioamide (PubChem CID 43291189) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is 3-[3-(2-propan-2-yloxyethoxy)propoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-[3-(2-propan-2-yloxyethoxy)propoxy]benzenecarbothioamide
PubChem CID43291189
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name3-[3-(2-propan-2-yloxyethoxy)propoxy]benzenecarbothioamide
SMILESCC(C)OCCOCCCOc1cccc(C(N)=S)c1
InChIInChI=1S/C15H23NO3S/c1-12(2)18-10-9-17-7-4-8-19-14-6-3-5-13(11-14)15(16)20/h3,5-6,11-12H,4,7-10H2,1-2H3,(H2,16,20)
InChIKeyBSGZOWQBPFUFME-UHFFFAOYSA-N
XLogP2.53
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.53
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-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 54936296
3-[3-(2-propan-2-yloxyethoxy)propoxy]benzoic acid
CID 63073446
3-[2-(1-ethoxypropan-2-yloxy)ethoxy]benzenecarbothioamide
CID 103488355
3-[3-(2-methylphenoxy)propoxy]benzenecarbothioamide
CID 43290985
3-[2-[bis(2-methylpropyl)amino]ethoxy]benzenecarbothioamide
CID 61376930
3-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]benzenecarbothioamide
CID 82938117
3-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20985322
3-[2-(3-ethylphenoxy)ethoxy]benzenecarbothioamide
CID 43291286
3-butan-2-yloxybenzenecarbothioamide
CID 43209213
[4-[3-(2-propan-2-yloxyethoxy)propoxy]phenyl]methanamine
CID 43254235
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-propan-2-yloxyethoxy)propoxy]benzenecarbothioamide?
The IUPAC name of 3-[3-(2-propan-2-yloxyethoxy)propoxy]benzenecarbothioamide (CID 43291189) is 3-[3-(2-propan-2-yloxyethoxy)propoxy]benzenecarbothioamide.
What is the SMILES notation for 3-[3-(2-propan-2-yloxyethoxy)propoxy]benzenecarbothioamide?
The canonical SMILES for 3-[3-(2-propan-2-yloxyethoxy)propoxy]benzenecarbothioamide is CC(C)OCCOCCCOc1cccc(C(N)=S)c1.
What is the InChIKey of 3-[3-(2-propan-2-yloxyethoxy)propoxy]benzenecarbothioamide?
The InChIKey is BSGZOWQBPFUFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-12(2)18-10-9-17-7-4-8-19-14-6-3-5-13(11-14)15(16)20/h3,5-6,11-12H,4,7-10H2,1-2H3,(H2,16,20).
What are the key properties of 3-[3-(2-propan-2-yloxyethoxy)propoxy]benzenecarbothioamide?
3-[3-(2-propan-2-yloxyethoxy)propoxy]benzenecarbothioamide has a molecular weight of 297.42 g/mol, XLogP of 2.53, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-propan-2-yloxyethoxy)propoxy]benzenecarbothioamide is sourced from PubChem (CID 43291189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).