3-(2-cyclohexyloxyethoxy)benzenecarbothioamide

C15H21NO2S — CID 43291051

IUPAC3-(2-cyclohexyloxyethoxy)benzenecarbothioamide
SMILESNC(=S)c1cccc(OCCOC2CCCCC2)c1
InChIInChI=1S/C15H21NO2S/c16-15(19)12-5-4-8-14(11-12)18-10-9-17-13-6-2-1-3-7-13/h4-5,8,11,13H,1-3,6-7,9-10H2,(H2,16,19)
InChIKeyWLNHQSJWLDBXBQ-UHFFFAOYSA-N
MW279.40 g/mol
LogP3.05
Rot. Bonds6

About 3-(2-cyclohexyloxyethoxy)benzenecarbothioamide

3-(2-cyclohexyloxyethoxy)benzenecarbothioamide (PubChem CID 43291051) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is 3-(2-cyclohexyloxyethoxy)benzenecarbothioamide.

Molecular Properties

Compound Name3-(2-cyclohexyloxyethoxy)benzenecarbothioamide
PubChem CID43291051
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name3-(2-cyclohexyloxyethoxy)benzenecarbothioamide
SMILESNC(=S)c1cccc(OCCOC2CCCCC2)c1
InChIInChI=1S/C15H21NO2S/c16-15(19)12-5-4-8-14(11-12)18-10-9-17-13-6-2-1-3-7-13/h4-5,8,11,13H,1-3,6-7,9-10H2,(H2,16,19)
InChIKeyWLNHQSJWLDBXBQ-UHFFFAOYSA-N
XLogP3.05
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-cycloheptyloxybenzenecarbothioamide
CID 82927368
3-[3-[cyclopentyl(ethyl)amino]propoxy]benzenecarbothioamide
CID 43541155
[3-(2-cyclopentyloxyethoxy)phenyl]boronic acid
CID 54971026
3-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20985322
3-[2-(3-methoxypiperidin-1-yl)ethoxy]benzenecarbothioamide
CID 102958115
3-[2-(3-ethylphenoxy)ethoxy]benzenecarbothioamide
CID 43291286
3-[2-(2,6-difluorophenoxy)ethoxy]benzenecarbothioamide
CID 81264858
3-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 54936296
3-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 22683307
3-[2-[cyclopropyl(ethyl)amino]ethoxy]benzenecarbothioamide
CID 43290573
3-[2-[cyclopropylmethyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 54884258
[3-(3-cyclohexyloxypropoxy)phenyl]methanamine
CID 43253956

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohexyloxyethoxy)benzenecarbothioamide?
The IUPAC name of 3-(2-cyclohexyloxyethoxy)benzenecarbothioamide (CID 43291051) is 3-(2-cyclohexyloxyethoxy)benzenecarbothioamide.
What is the SMILES notation for 3-(2-cyclohexyloxyethoxy)benzenecarbothioamide?
The canonical SMILES for 3-(2-cyclohexyloxyethoxy)benzenecarbothioamide is NC(=S)c1cccc(OCCOC2CCCCC2)c1.
What is the InChIKey of 3-(2-cyclohexyloxyethoxy)benzenecarbothioamide?
The InChIKey is WLNHQSJWLDBXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c16-15(19)12-5-4-8-14(11-12)18-10-9-17-13-6-2-1-3-7-13/h4-5,8,11,13H,1-3,6-7,9-10H2,(H2,16,19).
What are the key properties of 3-(2-cyclohexyloxyethoxy)benzenecarbothioamide?
3-(2-cyclohexyloxyethoxy)benzenecarbothioamide has a molecular weight of 279.40 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexyloxyethoxy)benzenecarbothioamide is sourced from PubChem (CID 43291051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).