3-methoxy-5-octoxybenzenecarbothioamide

C16H25NO2S — CID 103567279

IUPAC3-methoxy-5-octoxybenzenecarbothioamide
SMILESCCCCCCCCOc1cc(OC)cc(C(N)=S)c1
InChIInChI=1S/C16H25NO2S/c1-3-4-5-6-7-8-9-19-15-11-13(16(17)20)10-14(12-15)18-2/h10-12H,3-9H2,1-2H3,(H2,17,20)
InChIKeyZJBSWVDSAYJYBF-UHFFFAOYSA-N
MW295.45 g/mol
LogP4.07
Rot. Bonds10

About 3-methoxy-5-octoxybenzenecarbothioamide

3-methoxy-5-octoxybenzenecarbothioamide (PubChem CID 103567279) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is 3-methoxy-5-octoxybenzenecarbothioamide.

Molecular Properties

Compound Name3-methoxy-5-octoxybenzenecarbothioamide
PubChem CID103567279
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name3-methoxy-5-octoxybenzenecarbothioamide
SMILESCCCCCCCCOc1cc(OC)cc(C(N)=S)c1
InChIInChI=1S/C16H25NO2S/c1-3-4-5-6-7-8-9-19-15-11-13(16(17)20)10-14(12-15)18-2/h10-12H,3-9H2,1-2H3,(H2,17,20)
InChIKeyZJBSWVDSAYJYBF-UHFFFAOYSA-N
XLogP4.07
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 54.07
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-heptoxy-5-methoxybenzenecarbothioamide
CID 103567277
3-methoxy-5-(2-propoxyethoxy)benzenecarbothioamide
CID 106452870
3-(2-ethylsulfanylethoxy)-5-methoxybenzenecarbothioamide
CID 103567341
3-(3,3-dimethylbutoxy)-5-methoxybenzenecarbothioamide
CID 103567292
3,5-di(pentadecoxy)benzamide
CID 69275649
(3-docosoxy-5-methoxyphenyl)methanol
CID 155440608
3-methoxy-5-(3-pyrrolidin-1-ylpropoxy)benzenecarbothioamide
CID 103567203
3-butoxy-5-methoxybenzenecarboximidamide
CID 103567679
1-[3,5-di(pentadecoxy)phenyl]ethanone
CID 70379796
3-chloro-4-hexoxy-5-methoxybenzenecarbothioamide
CID 20992023
methyl 3,5-di(nonoxy)benzoate
CID 69305989
methyl 3-pentadecoxy-5-undecoxybenzoate
CID 166142932

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-octoxybenzenecarbothioamide?
The IUPAC name of 3-methoxy-5-octoxybenzenecarbothioamide (CID 103567279) is 3-methoxy-5-octoxybenzenecarbothioamide.
What is the SMILES notation for 3-methoxy-5-octoxybenzenecarbothioamide?
The canonical SMILES for 3-methoxy-5-octoxybenzenecarbothioamide is CCCCCCCCOc1cc(OC)cc(C(N)=S)c1.
What is the InChIKey of 3-methoxy-5-octoxybenzenecarbothioamide?
The InChIKey is ZJBSWVDSAYJYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-3-4-5-6-7-8-9-19-15-11-13(16(17)20)10-14(12-15)18-2/h10-12H,3-9H2,1-2H3,(H2,17,20).
What are the key properties of 3-methoxy-5-octoxybenzenecarbothioamide?
3-methoxy-5-octoxybenzenecarbothioamide has a molecular weight of 295.45 g/mol, XLogP of 4.07, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-octoxybenzenecarbothioamide is sourced from PubChem (CID 103567279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).