4-[2-(oxan-4-ylmethoxy)ethoxy]benzenecarbothioamide

C15H21NO3S — CID 62381887

IUPAC4-[2-(oxan-4-ylmethoxy)ethoxy]benzenecarbothioamide
SMILESNC(=S)c1ccc(OCCOCC2CCOCC2)cc1
InChIInChI=1S/C15H21NO3S/c16-15(20)13-1-3-14(4-2-13)19-10-9-18-11-12-5-7-17-8-6-12/h1-4,12H,5-11H2,(H2,16,20)
InChIKeyLLPMVUSZVREBNE-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.14
Rot. Bonds7

About 4-[2-(oxan-4-ylmethoxy)ethoxy]benzenecarbothioamide

4-[2-(oxan-4-ylmethoxy)ethoxy]benzenecarbothioamide (PubChem CID 62381887) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 4-[2-(oxan-4-ylmethoxy)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name4-[2-(oxan-4-ylmethoxy)ethoxy]benzenecarbothioamide
PubChem CID62381887
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name4-[2-(oxan-4-ylmethoxy)ethoxy]benzenecarbothioamide
SMILESNC(=S)c1ccc(OCCOCC2CCOCC2)cc1
InChIInChI=1S/C15H21NO3S/c16-15(20)13-1-3-14(4-2-13)19-10-9-18-11-12-5-7-17-8-6-12/h1-4,12H,5-11H2,(H2,16,20)
InChIKeyLLPMVUSZVREBNE-UHFFFAOYSA-N
XLogP2.14
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.14
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

4-[3-(cyclohexylmethoxy)propoxy]benzenecarbothioamide
CID 62383372
4-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]benzenecarbothioamide
CID 63712202
4-[2-(oxolan-3-yloxy)ethoxy]benzenecarbothioamide
CID 63557243
3-fluoro-4-(oxan-4-ylmethoxymethyl)benzenecarbothioamide
CID 62384281
4-[2-(cyclohexylmethoxy)ethoxy]benzohydrazide
CID 63570015
[2-[2-(oxan-4-ylmethoxy)ethoxy]phenyl]methanamine
CID 62383531
4-(3-pentoxypropoxy)benzenecarbothioamide
CID 43291486
N-(3-carbamothioylphenyl)-2-(oxan-4-ylmethoxy)acetamide
CID 62384098
4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide
CID 79171418
4-[3-(4-methylcyclohexyl)oxypropoxy]benzenecarbothioamide
CID 43291210
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643681
5-methyl-2-(oxan-4-ylmethoxy)benzenecarbothioamide
CID 107929588

Frequently Asked Questions

What is the IUPAC name of 4-[2-(oxan-4-ylmethoxy)ethoxy]benzenecarbothioamide?
The IUPAC name of 4-[2-(oxan-4-ylmethoxy)ethoxy]benzenecarbothioamide (CID 62381887) is 4-[2-(oxan-4-ylmethoxy)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 4-[2-(oxan-4-ylmethoxy)ethoxy]benzenecarbothioamide?
The canonical SMILES for 4-[2-(oxan-4-ylmethoxy)ethoxy]benzenecarbothioamide is NC(=S)c1ccc(OCCOCC2CCOCC2)cc1.
What is the InChIKey of 4-[2-(oxan-4-ylmethoxy)ethoxy]benzenecarbothioamide?
The InChIKey is LLPMVUSZVREBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c16-15(20)13-1-3-14(4-2-13)19-10-9-18-11-12-5-7-17-8-6-12/h1-4,12H,5-11H2,(H2,16,20).
What are the key properties of 4-[2-(oxan-4-ylmethoxy)ethoxy]benzenecarbothioamide?
4-[2-(oxan-4-ylmethoxy)ethoxy]benzenecarbothioamide has a molecular weight of 295.40 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(oxan-4-ylmethoxy)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 62381887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).