2-hexoxy-N-(pyrrolidine-1-carbothioyl)benzamide

C18H26N2O2S — CID 4942565

IUPAC2-hexoxy-N-(pyrrolidine-1-carbothioyl)benzamide
SMILESCCCCCCOc1ccccc1C(=O)NC(=S)N1CCCC1
InChIInChI=1S/C18H26N2O2S/c1-2-3-4-9-14-22-16-11-6-5-10-15(16)17(21)19-18(23)20-12-7-8-13-20/h5-6,10-11H,2-4,7-9,12-14H2,1H3,(H,19,21,23)
InChIKeyLUZNBWZYSREDSC-UHFFFAOYSA-N
MW334.48 g/mol
LogP3.76
Rot. Bonds7

About 2-hexoxy-N-(pyrrolidine-1-carbothioyl)benzamide

2-hexoxy-N-(pyrrolidine-1-carbothioyl)benzamide (PubChem CID 4942565) has the molecular formula C18H26N2O2S and a molecular weight of 334.48 g/mol. Its IUPAC name is 2-hexoxy-N-(pyrrolidine-1-carbothioyl)benzamide.

Molecular Properties

Compound Name2-hexoxy-N-(pyrrolidine-1-carbothioyl)benzamide
PubChem CID4942565
Molecular FormulaC18H26N2O2S
Molecular Weight334.48 g/mol
Exact Mass334.17
IUPAC Name2-hexoxy-N-(pyrrolidine-1-carbothioyl)benzamide
SMILESCCCCCCOc1ccccc1C(=O)NC(=S)N1CCCC1
InChIInChI=1S/C18H26N2O2S/c1-2-3-4-9-14-22-16-11-6-5-10-15(16)17(21)19-18(23)20-12-7-8-13-20/h5-6,10-11H,2-4,7-9,12-14H2,1H3,(H,19,21,23)
InChIKeyLUZNBWZYSREDSC-UHFFFAOYSA-N
XLogP3.76
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.48
LogP ≤ 53.76
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

2-butoxy-N-(4-methylpiperidine-1-carbothioyl)benzamide
CID 4941482
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 4942705
2-(2-phenylethoxy)-N-(pyrrolidine-1-carbothioyl)benzamide
CID 19628425
ethyl 1-[(2-butoxybenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231052
2-(2-phenylethoxy)-N-(piperidine-1-carbothioyl)benzamide
CID 19628412
2-hexoxy-N-(methylcarbamothioyl)benzamide
CID 4942752
N-(azepane-1-carbothioyl)-4-heptoxybenzamide
CID 4950908
N-[4-(azepane-1-carbonyl)phenyl]-2-hexoxybenzamide
CID 17199073
2-hexoxy-N-[4-(piperidine-1-carbonyl)phenyl]benzamide
CID 26167542
N-hydroxy-2-tetradecoxybenzamide
CID 18962633
N-(4-benzhydrylpiperazine-1-carbothioyl)-5-bromo-2-hexoxybenzamide
CID 17343749
[4-(2-pentoxybenzoyl)piperazin-1-yl]-(2-pentoxyphenyl)methanone
CID 4947734

Frequently Asked Questions

What is the IUPAC name of 2-hexoxy-N-(pyrrolidine-1-carbothioyl)benzamide?
The IUPAC name of 2-hexoxy-N-(pyrrolidine-1-carbothioyl)benzamide (CID 4942565) is 2-hexoxy-N-(pyrrolidine-1-carbothioyl)benzamide.
What is the SMILES notation for 2-hexoxy-N-(pyrrolidine-1-carbothioyl)benzamide?
The canonical SMILES for 2-hexoxy-N-(pyrrolidine-1-carbothioyl)benzamide is CCCCCCOc1ccccc1C(=O)NC(=S)N1CCCC1.
What is the InChIKey of 2-hexoxy-N-(pyrrolidine-1-carbothioyl)benzamide?
The InChIKey is LUZNBWZYSREDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2S/c1-2-3-4-9-14-22-16-11-6-5-10-15(16)17(21)19-18(23)20-12-7-8-13-20/h5-6,10-11H,2-4,7-9,12-14H2,1H3,(H,19,21,23).
What are the key properties of 2-hexoxy-N-(pyrrolidine-1-carbothioyl)benzamide?
2-hexoxy-N-(pyrrolidine-1-carbothioyl)benzamide has a molecular weight of 334.48 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexoxy-N-(pyrrolidine-1-carbothioyl)benzamide is sourced from PubChem (CID 4942565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).