3-(2-ethylsulfanylethoxy)-5-methoxybenzenecarbothioamide

C12H17NO2S2 — CID 103567341

IUPAC3-(2-ethylsulfanylethoxy)-5-methoxybenzenecarbothioamide
SMILESCCSCCOc1cc(OC)cc(C(N)=S)c1
InChIInChI=1S/C12H17NO2S2/c1-3-17-5-4-15-11-7-9(12(13)16)6-10(8-11)14-2/h6-8H,3-5H2,1-2H3,(H2,13,16)
InChIKeyOGCOAHGIGMCHTG-UHFFFAOYSA-N
MW271.41 g/mol
LogP2.46
Rot. Bonds7

About 3-(2-ethylsulfanylethoxy)-5-methoxybenzenecarbothioamide

3-(2-ethylsulfanylethoxy)-5-methoxybenzenecarbothioamide (PubChem CID 103567341) has the molecular formula C12H17NO2S2 and a molecular weight of 271.41 g/mol. Its IUPAC name is 3-(2-ethylsulfanylethoxy)-5-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name3-(2-ethylsulfanylethoxy)-5-methoxybenzenecarbothioamide
PubChem CID103567341
Molecular FormulaC12H17NO2S2
Molecular Weight271.41 g/mol
Exact Mass271.07
IUPAC Name3-(2-ethylsulfanylethoxy)-5-methoxybenzenecarbothioamide
SMILESCCSCCOc1cc(OC)cc(C(N)=S)c1
InChIInChI=1S/C12H17NO2S2/c1-3-17-5-4-15-11-7-9(12(13)16)6-10(8-11)14-2/h6-8H,3-5H2,1-2H3,(H2,13,16)
InChIKeyOGCOAHGIGMCHTG-UHFFFAOYSA-N
XLogP2.46
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 52.46
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'}

Analyze 3-(2-ethylsulfanylethoxy)-5-methoxybenzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-heptoxy-5-methoxybenzenecarbothioamide
CID 103567277
3-methoxy-5-octoxybenzenecarbothioamide
CID 103567279
3-methoxy-5-(2-propoxyethoxy)benzenecarbothioamide
CID 106452870
3-(3,3-dimethylbutoxy)-5-methoxybenzenecarbothioamide
CID 103567292
3-methoxy-5-(3-pyrrolidin-1-ylpropoxy)benzenecarbothioamide
CID 103567203
3-butan-2-yloxy-5-methoxybenzenecarbothioamide
CID 103567251
3-methoxy-5-(2-methylsulfanylethoxy)benzenecarboximidamide
CID 103567791
N'-hydroxy-3-methoxy-5-(3-methylsulfanylpropoxy)benzenecarboximidamide
CID 103567536
3-methoxy-5-(4-methoxybutan-2-yloxy)benzenecarbothioamide
CID 103567342
3-[(1-ethylpyrazol-4-yl)methoxy]-5-methoxybenzenecarbothioamide
CID 103567293
3-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20985322
3-butoxy-5-methoxybenzenecarboximidamide
CID 103567679

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylsulfanylethoxy)-5-methoxybenzenecarbothioamide?
The IUPAC name of 3-(2-ethylsulfanylethoxy)-5-methoxybenzenecarbothioamide (CID 103567341) is 3-(2-ethylsulfanylethoxy)-5-methoxybenzenecarbothioamide.
What is the SMILES notation for 3-(2-ethylsulfanylethoxy)-5-methoxybenzenecarbothioamide?
The canonical SMILES for 3-(2-ethylsulfanylethoxy)-5-methoxybenzenecarbothioamide is CCSCCOc1cc(OC)cc(C(N)=S)c1.
What is the InChIKey of 3-(2-ethylsulfanylethoxy)-5-methoxybenzenecarbothioamide?
The InChIKey is OGCOAHGIGMCHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S2/c1-3-17-5-4-15-11-7-9(12(13)16)6-10(8-11)14-2/h6-8H,3-5H2,1-2H3,(H2,13,16).
What are the key properties of 3-(2-ethylsulfanylethoxy)-5-methoxybenzenecarbothioamide?
3-(2-ethylsulfanylethoxy)-5-methoxybenzenecarbothioamide has a molecular weight of 271.41 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylsulfanylethoxy)-5-methoxybenzenecarbothioamide is sourced from PubChem (CID 103567341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).