3-[3-(2-methylphenoxy)propoxy]benzenecarbothioamide

C17H19NO2S — CID 43290985

IUPAC3-[3-(2-methylphenoxy)propoxy]benzenecarbothioamide
SMILESCc1ccccc1OCCCOc1cccc(C(N)=S)c1
InChIInChI=1S/C17H19NO2S/c1-13-6-2-3-9-16(13)20-11-5-10-19-15-8-4-7-14(12-15)17(18)21/h2-4,6-9,12H,5,10-11H2,1H3,(H2,18,21)
InChIKeyIVEDTTFUHLHLSU-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.48
Rot. Bonds7

About 3-[3-(2-methylphenoxy)propoxy]benzenecarbothioamide

3-[3-(2-methylphenoxy)propoxy]benzenecarbothioamide (PubChem CID 43290985) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 3-[3-(2-methylphenoxy)propoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-[3-(2-methylphenoxy)propoxy]benzenecarbothioamide
PubChem CID43290985
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name3-[3-(2-methylphenoxy)propoxy]benzenecarbothioamide
SMILESCc1ccccc1OCCCOc1cccc(C(N)=S)c1
InChIInChI=1S/C17H19NO2S/c1-13-6-2-3-9-16(13)20-11-5-10-19-15-8-4-7-14(12-15)17(18)21/h2-4,6-9,12H,5,10-11H2,1H3,(H2,18,21)
InChIKeyIVEDTTFUHLHLSU-UHFFFAOYSA-N
XLogP3.48
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.48
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

4-methyl-3-(3-phenoxypropoxy)benzenecarbothioamide
CID 107656189
3-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 22683307
3-[2-(2,5-dimethylphenoxy)ethoxy]benzenecarbothioamide
CID 20992152
3-[2-(2-methylsulfanylphenoxy)ethoxy]benzenecarbothioamide
CID 63647649
4-methoxy-3-[2-(2-methylphenoxy)ethoxy]benzenecarbothioamide
CID 20987436
3-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 54936296
3-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20985322
4-methoxy-3-[2-(3-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20984249
3-[3-(2-propan-2-yloxyethoxy)propoxy]benzenecarbothioamide
CID 43291189
3-[2-[3-(dimethylamino)propyl-methylamino]ethoxy]benzenecarbothioamide
CID 63694187
3-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]benzenecarbothioamide
CID 22683901
3-[2-(3-ethylphenoxy)ethoxy]benzenecarbothioamide
CID 43291286

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methylphenoxy)propoxy]benzenecarbothioamide?
The IUPAC name of 3-[3-(2-methylphenoxy)propoxy]benzenecarbothioamide (CID 43290985) is 3-[3-(2-methylphenoxy)propoxy]benzenecarbothioamide.
What is the SMILES notation for 3-[3-(2-methylphenoxy)propoxy]benzenecarbothioamide?
The canonical SMILES for 3-[3-(2-methylphenoxy)propoxy]benzenecarbothioamide is Cc1ccccc1OCCCOc1cccc(C(N)=S)c1.
What is the InChIKey of 3-[3-(2-methylphenoxy)propoxy]benzenecarbothioamide?
The InChIKey is IVEDTTFUHLHLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-13-6-2-3-9-16(13)20-11-5-10-19-15-8-4-7-14(12-15)17(18)21/h2-4,6-9,12H,5,10-11H2,1H3,(H2,18,21).
What are the key properties of 3-[3-(2-methylphenoxy)propoxy]benzenecarbothioamide?
3-[3-(2-methylphenoxy)propoxy]benzenecarbothioamide has a molecular weight of 301.41 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methylphenoxy)propoxy]benzenecarbothioamide is sourced from PubChem (CID 43290985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).