3-heptoxy-5-methoxybenzenecarbothioamide

C15H23NO2S — CID 103567277

IUPAC3-heptoxy-5-methoxybenzenecarbothioamide
SMILESCCCCCCCOc1cc(OC)cc(C(N)=S)c1
InChIInChI=1S/C15H23NO2S/c1-3-4-5-6-7-8-18-14-10-12(15(16)19)9-13(11-14)17-2/h9-11H,3-8H2,1-2H3,(H2,16,19)
InChIKeyRNLVIUUGKAQDAC-UHFFFAOYSA-N
MW281.42 g/mol
LogP3.68
Rot. Bonds9

About 3-heptoxy-5-methoxybenzenecarbothioamide

3-heptoxy-5-methoxybenzenecarbothioamide (PubChem CID 103567277) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is 3-heptoxy-5-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name3-heptoxy-5-methoxybenzenecarbothioamide
PubChem CID103567277
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name3-heptoxy-5-methoxybenzenecarbothioamide
SMILESCCCCCCCOc1cc(OC)cc(C(N)=S)c1
InChIInChI=1S/C15H23NO2S/c1-3-4-5-6-7-8-18-14-10-12(15(16)19)9-13(11-14)17-2/h9-11H,3-8H2,1-2H3,(H2,16,19)
InChIKeyRNLVIUUGKAQDAC-UHFFFAOYSA-N
XLogP3.68
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.68
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-methoxy-5-octoxybenzenecarbothioamide
CID 103567279
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-heptoxy-5-methoxybenzenecarbothioamide?
The IUPAC name of 3-heptoxy-5-methoxybenzenecarbothioamide (CID 103567277) is 3-heptoxy-5-methoxybenzenecarbothioamide.
What is the SMILES notation for 3-heptoxy-5-methoxybenzenecarbothioamide?
The canonical SMILES for 3-heptoxy-5-methoxybenzenecarbothioamide is CCCCCCCOc1cc(OC)cc(C(N)=S)c1.
What is the InChIKey of 3-heptoxy-5-methoxybenzenecarbothioamide?
The InChIKey is RNLVIUUGKAQDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-3-4-5-6-7-8-18-14-10-12(15(16)19)9-13(11-14)17-2/h9-11H,3-8H2,1-2H3,(H2,16,19).
What are the key properties of 3-heptoxy-5-methoxybenzenecarbothioamide?
3-heptoxy-5-methoxybenzenecarbothioamide has a molecular weight of 281.42 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptoxy-5-methoxybenzenecarbothioamide is sourced from PubChem (CID 103567277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).