2-butoxy-N-(4-methylpiperidine-1-carbothioyl)benzamide

C18H26N2O2S — CID 4941482

IUPAC2-butoxy-N-(4-methylpiperidine-1-carbothioyl)benzamide
SMILESCCCCOc1ccccc1C(=O)NC(=S)N1CCC(C)CC1
InChIInChI=1S/C18H26N2O2S/c1-3-4-13-22-16-8-6-5-7-15(16)17(21)19-18(23)20-11-9-14(2)10-12-20/h5-8,14H,3-4,9-13H2,1-2H3,(H,19,21,23)
InChIKeyWQCFYCSPDBXJER-UHFFFAOYSA-N
MW334.49 g/mol
LogP3.61
Rot. Bonds5

About 2-butoxy-N-(4-methylpiperidine-1-carbothioyl)benzamide

2-butoxy-N-(4-methylpiperidine-1-carbothioyl)benzamide (PubChem CID 4941482) has the molecular formula C18H26N2O2S and a molecular weight of 334.49 g/mol. Its IUPAC name is 2-butoxy-N-(4-methylpiperidine-1-carbothioyl)benzamide.

Molecular Properties

Compound Name2-butoxy-N-(4-methylpiperidine-1-carbothioyl)benzamide
PubChem CID4941482
Molecular FormulaC18H26N2O2S
Molecular Weight334.49 g/mol
Exact Mass334.17
IUPAC Name2-butoxy-N-(4-methylpiperidine-1-carbothioyl)benzamide
SMILESCCCCOc1ccccc1C(=O)NC(=S)N1CCC(C)CC1
InChIInChI=1S/C18H26N2O2S/c1-3-4-13-22-16-8-6-5-7-15(16)17(21)19-18(23)20-11-9-14(2)10-12-20/h5-8,14H,3-4,9-13H2,1-2H3,(H,19,21,23)
InChIKeyWQCFYCSPDBXJER-UHFFFAOYSA-N
XLogP3.61
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 53.61
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

ethyl 1-[(2-butoxybenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231052
2-hexoxy-N-(pyrrolidine-1-carbothioyl)benzamide
CID 4942565
2-butoxy-N-[2-(4-methylpiperidine-1-carbonyl)phenyl]benzamide
CID 4941081
N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-pentoxybenzamide
CID 17179834
2-(2-phenylethoxy)-N-(pyrrolidine-1-carbothioyl)benzamide
CID 19628425
N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954695
2-(2-phenylethoxy)-N-(piperidine-1-carbothioyl)benzamide
CID 19628412
5-bromo-2-butoxy-N-[2-(4-methylpiperidine-1-carbonyl)phenyl]benzamide
CID 17350054
1-(2-butoxybenzoyl)piperidine-4-carboxylic acid
CID 54793753
2-(2-chlorophenoxy)-N-(4-methylpiperidine-1-carbothioyl)acetamide
CID 920715
butyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17356044
2-ethoxy-N-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]benzamide
CID 36841911

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-N-(4-methylpiperidine-1-carbothioyl)benzamide?
The IUPAC name of 2-butoxy-N-(4-methylpiperidine-1-carbothioyl)benzamide (CID 4941482) is 2-butoxy-N-(4-methylpiperidine-1-carbothioyl)benzamide.
What is the SMILES notation for 2-butoxy-N-(4-methylpiperidine-1-carbothioyl)benzamide?
The canonical SMILES for 2-butoxy-N-(4-methylpiperidine-1-carbothioyl)benzamide is CCCCOc1ccccc1C(=O)NC(=S)N1CCC(C)CC1.
What is the InChIKey of 2-butoxy-N-(4-methylpiperidine-1-carbothioyl)benzamide?
The InChIKey is WQCFYCSPDBXJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2S/c1-3-4-13-22-16-8-6-5-7-15(16)17(21)19-18(23)20-11-9-14(2)10-12-20/h5-8,14H,3-4,9-13H2,1-2H3,(H,19,21,23).
What are the key properties of 2-butoxy-N-(4-methylpiperidine-1-carbothioyl)benzamide?
2-butoxy-N-(4-methylpiperidine-1-carbothioyl)benzamide has a molecular weight of 334.49 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-N-(4-methylpiperidine-1-carbothioyl)benzamide is sourced from PubChem (CID 4941482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).