3-methoxy-5-(2-propoxyethoxy)benzenecarbothioamide

C13H19NO3S — CID 106452870

IUPAC3-methoxy-5-(2-propoxyethoxy)benzenecarbothioamide
SMILESCCCOCCOc1cc(OC)cc(C(N)=S)c1
InChIInChI=1S/C13H19NO3S/c1-3-4-16-5-6-17-12-8-10(13(14)18)7-11(9-12)15-2/h7-9H,3-6H2,1-2H3,(H2,14,18)
InChIKeyDIBVNSRMOLLIOV-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.13
Rot. Bonds8

About 3-methoxy-5-(2-propoxyethoxy)benzenecarbothioamide

3-methoxy-5-(2-propoxyethoxy)benzenecarbothioamide (PubChem CID 106452870) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 3-methoxy-5-(2-propoxyethoxy)benzenecarbothioamide.

Molecular Properties

Compound Name3-methoxy-5-(2-propoxyethoxy)benzenecarbothioamide
PubChem CID106452870
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name3-methoxy-5-(2-propoxyethoxy)benzenecarbothioamide
SMILESCCCOCCOc1cc(OC)cc(C(N)=S)c1
InChIInChI=1S/C13H19NO3S/c1-3-4-16-5-6-17-12-8-10(13(14)18)7-11(9-12)15-2/h7-9H,3-6H2,1-2H3,(H2,14,18)
InChIKeyDIBVNSRMOLLIOV-UHFFFAOYSA-N
XLogP2.13
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.13
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

3-heptoxy-5-methoxybenzenecarbothioamide
CID 103567277
3-methoxy-5-octoxybenzenecarbothioamide
CID 103567279
3-(2-ethylsulfanylethoxy)-5-methoxybenzenecarbothioamide
CID 103567341
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
2-[4-(2-propoxyethoxy)phenyl]ethanethioamide
CID 43291468
[3-(2-butoxyethoxy)-5-methoxyphenyl]methanamine
CID 103566173
3-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20985322
3-butoxy-5-methoxybenzenecarboximidamide
CID 103567679
N'-hydroxy-3-methoxy-5-[2-(3-methylbutoxy)ethoxy]benzenecarboximidamide
CID 103567600
2-fluoro-4-(2-propoxyethoxy)benzenecarbothioamide
CID 106452864

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-(2-propoxyethoxy)benzenecarbothioamide?
The IUPAC name of 3-methoxy-5-(2-propoxyethoxy)benzenecarbothioamide (CID 106452870) is 3-methoxy-5-(2-propoxyethoxy)benzenecarbothioamide.
What is the SMILES notation for 3-methoxy-5-(2-propoxyethoxy)benzenecarbothioamide?
The canonical SMILES for 3-methoxy-5-(2-propoxyethoxy)benzenecarbothioamide is CCCOCCOc1cc(OC)cc(C(N)=S)c1.
What is the InChIKey of 3-methoxy-5-(2-propoxyethoxy)benzenecarbothioamide?
The InChIKey is DIBVNSRMOLLIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-3-4-16-5-6-17-12-8-10(13(14)18)7-11(9-12)15-2/h7-9H,3-6H2,1-2H3,(H2,14,18).
What are the key properties of 3-methoxy-5-(2-propoxyethoxy)benzenecarbothioamide?
3-methoxy-5-(2-propoxyethoxy)benzenecarbothioamide has a molecular weight of 269.37 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-(2-propoxyethoxy)benzenecarbothioamide is sourced from PubChem (CID 106452870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).