3-bromo-4-(3-methylbutoxy)-N-(4-methylpiperidine-1-carbothioyl)benzamide

C19H27BrN2O2S — CID 17339658

IUPAC3-bromo-4-(3-methylbutoxy)-N-(4-methylpiperidine-1-carbothioyl)benzamide
SMILESCC(C)CCOc1ccc(C(=O)NC(=S)N2CCC(C)CC2)cc1Br
InChIInChI=1S/C19H27BrN2O2S/c1-13(2)8-11-24-17-5-4-15(12-16(17)20)18(23)21-19(25)22-9-6-14(3)7-10-22/h4-5,12-14H,6-11H2,1-3H3,(H,21,23,25)
InChIKeyNHDQZGPRGGQFJE-UHFFFAOYSA-N
MW427.41 g/mol
LogP4.62
Rot. Bonds5

About 3-bromo-4-(3-methylbutoxy)-N-(4-methylpiperidine-1-carbothioyl)benzamide

3-bromo-4-(3-methylbutoxy)-N-(4-methylpiperidine-1-carbothioyl)benzamide (PubChem CID 17339658) has the molecular formula C19H27BrN2O2S and a molecular weight of 427.41 g/mol. Its IUPAC name is 3-bromo-4-(3-methylbutoxy)-N-(4-methylpiperidine-1-carbothioyl)benzamide.

Molecular Properties

Compound Name3-bromo-4-(3-methylbutoxy)-N-(4-methylpiperidine-1-carbothioyl)benzamide
PubChem CID17339658
Molecular FormulaC19H27BrN2O2S
Molecular Weight427.41 g/mol
Exact Mass426.10
IUPAC Name3-bromo-4-(3-methylbutoxy)-N-(4-methylpiperidine-1-carbothioyl)benzamide
SMILESCC(C)CCOc1ccc(C(=O)NC(=S)N2CCC(C)CC2)cc1Br
InChIInChI=1S/C19H27BrN2O2S/c1-13(2)8-11-24-17-5-4-15(12-16(17)20)18(23)21-19(25)22-9-6-14(3)7-10-22/h4-5,12-14H,6-11H2,1-3H3,(H,21,23,25)
InChIKeyNHDQZGPRGGQFJE-UHFFFAOYSA-N
XLogP4.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-(cyclopentylcarbamothioyl)-4-(3-methylbutoxy)benzamide
CID 17339762
3-bromo-4-(2-methylpropoxy)-N-(piperidine-1-carbothioyl)benzamide
CID 17352220
ethyl 1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate
CID 17231078
3-bromo-N-(butan-2-ylcarbamothioyl)-4-(3-methylbutoxy)benzamide
CID 17137495
3-bromo-4-(2-methoxyethoxy)-N-(morpholine-4-carbothioyl)benzamide
CID 17356881
3-bromo-4-(2-methoxyethoxy)-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17179864
1-[3-bromo-4-(3-methylbutoxy)benzoyl]piperidine-4-carboxylic acid
CID 54793738
3-bromo-N-[[(4-methylbenzoyl)amino]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17339796
pentyl 2-[1-[[3-bromo-4-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17073605
3-bromo-N-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 28637814
azepan-1-yl-[3-bromo-4-(3-methylbutoxy)phenyl]methanone
CID 54793485
ethyl 1-[(3-bromo-4-methoxybenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231029

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-methylbutoxy)-N-(4-methylpiperidine-1-carbothioyl)benzamide?
The IUPAC name of 3-bromo-4-(3-methylbutoxy)-N-(4-methylpiperidine-1-carbothioyl)benzamide (CID 17339658) is 3-bromo-4-(3-methylbutoxy)-N-(4-methylpiperidine-1-carbothioyl)benzamide.
What is the SMILES notation for 3-bromo-4-(3-methylbutoxy)-N-(4-methylpiperidine-1-carbothioyl)benzamide?
The canonical SMILES for 3-bromo-4-(3-methylbutoxy)-N-(4-methylpiperidine-1-carbothioyl)benzamide is CC(C)CCOc1ccc(C(=O)NC(=S)N2CCC(C)CC2)cc1Br.
What is the InChIKey of 3-bromo-4-(3-methylbutoxy)-N-(4-methylpiperidine-1-carbothioyl)benzamide?
The InChIKey is NHDQZGPRGGQFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN2O2S/c1-13(2)8-11-24-17-5-4-15(12-16(17)20)18(23)21-19(25)22-9-6-14(3)7-10-22/h4-5,12-14H,6-11H2,1-3H3,(H,21,23,25).
What are the key properties of 3-bromo-4-(3-methylbutoxy)-N-(4-methylpiperidine-1-carbothioyl)benzamide?
3-bromo-4-(3-methylbutoxy)-N-(4-methylpiperidine-1-carbothioyl)benzamide has a molecular weight of 427.41 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-methylbutoxy)-N-(4-methylpiperidine-1-carbothioyl)benzamide is sourced from PubChem (CID 17339658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).