2-methoxy-5-(octoxymethyl)benzenecarbothioamide

C17H27NO2S — CID 65344193

IUPAC2-methoxy-5-(octoxymethyl)benzenecarbothioamide
SMILESCCCCCCCCOCc1ccc(OC)c(C(N)=S)c1
InChIInChI=1S/C17H27NO2S/c1-3-4-5-6-7-8-11-20-13-14-9-10-16(19-2)15(12-14)17(18)21/h9-10,12H,3-8,11,13H2,1-2H3,(H2,18,21)
InChIKeyCHOGQZVGBSDZJV-UHFFFAOYSA-N
MW309.48 g/mol
LogP4.21
Rot. Bonds11

About 2-methoxy-5-(octoxymethyl)benzenecarbothioamide

2-methoxy-5-(octoxymethyl)benzenecarbothioamide (PubChem CID 65344193) has the molecular formula C17H27NO2S and a molecular weight of 309.48 g/mol. Its IUPAC name is 2-methoxy-5-(octoxymethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-methoxy-5-(octoxymethyl)benzenecarbothioamide
PubChem CID65344193
Molecular FormulaC17H27NO2S
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC Name2-methoxy-5-(octoxymethyl)benzenecarbothioamide
SMILESCCCCCCCCOCc1ccc(OC)c(C(N)=S)c1
InChIInChI=1S/C17H27NO2S/c1-3-4-5-6-7-8-11-20-13-14-9-10-16(19-2)15(12-14)17(18)21/h9-10,12H,3-8,11,13H2,1-2H3,(H2,18,21)
InChIKeyCHOGQZVGBSDZJV-UHFFFAOYSA-N
XLogP4.21
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 54.21
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-(heptoxymethyl)-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106790332
2-methoxy-4-(tetradecoxymethyl)phenol
CID 15468909
3-(hexoxymethyl)benzenecarbothioamide
CID 29002420
5-(cyclohexyloxymethyl)-2-methoxybenzenecarbothioamide
CID 65344143
2-methoxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarbothioamide
CID 106789207
4-(ethoxymethyl)-2-methoxybenzenecarbothioamide
CID 106789106
2-methoxy-4-(octoxymethyl)benzonitrile
CID 106788564
5-(hexoxymethyl)-1,2,3-trimethoxybenzene
CID 54336542
5-[(3,5-dimethylcyclohexyl)oxymethyl]-2-methoxybenzenecarbothioamide
CID 65344197
N'-hydroxy-2-methoxy-5-(4-methylpentoxymethyl)benzenecarboximidamide
CID 77066162
2-methoxy-5-(oxolan-3-ylmethoxymethyl)benzenecarbothioamide
CID 65343766
3-(hexoxymethyl)-4-methoxyaniline
CID 43134692

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(octoxymethyl)benzenecarbothioamide?
The IUPAC name of 2-methoxy-5-(octoxymethyl)benzenecarbothioamide (CID 65344193) is 2-methoxy-5-(octoxymethyl)benzenecarbothioamide.
What is the SMILES notation for 2-methoxy-5-(octoxymethyl)benzenecarbothioamide?
The canonical SMILES for 2-methoxy-5-(octoxymethyl)benzenecarbothioamide is CCCCCCCCOCc1ccc(OC)c(C(N)=S)c1.
What is the InChIKey of 2-methoxy-5-(octoxymethyl)benzenecarbothioamide?
The InChIKey is CHOGQZVGBSDZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-3-4-5-6-7-8-11-20-13-14-9-10-16(19-2)15(12-14)17(18)21/h9-10,12H,3-8,11,13H2,1-2H3,(H2,18,21).
What are the key properties of 2-methoxy-5-(octoxymethyl)benzenecarbothioamide?
2-methoxy-5-(octoxymethyl)benzenecarbothioamide has a molecular weight of 309.48 g/mol, XLogP of 4.21, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(octoxymethyl)benzenecarbothioamide is sourced from PubChem (CID 65344193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).