4-bromo-N-[methyl-(1-methylpiperidin-1-ium-4-yl)carbamothioyl]benzamide

C15H21BrN3OS+ — CID 3381998

IUPAC4-bromo-N-[methyl-(1-methylpiperidin-1-ium-4-yl)carbamothioyl]benzamide
SMILESCN(C(=S)NC(=O)c1ccc(Br)cc1)C1CC[NH+](C)CC1
InChIInChI=1S/C15H20BrN3OS/c1-18-9-7-13(8-10-18)19(2)15(21)17-14(20)11-3-5-12(16)6-4-11/h3-6,13H,7-10H2,1-2H3,(H,17,20,21)/p+1
InChIKeyWURNYCGXLYPJMH-UHFFFAOYSA-O
MW371.32 g/mol
LogP1.07
Rot. Bonds2

About 4-bromo-N-[methyl-(1-methylpiperidin-1-ium-4-yl)carbamothioyl]benzamide

4-bromo-N-[methyl-(1-methylpiperidin-1-ium-4-yl)carbamothioyl]benzamide (PubChem CID 3381998) has the molecular formula C15H21BrN3OS+ and a molecular weight of 371.32 g/mol. Its IUPAC name is 4-bromo-N-[methyl-(1-methylpiperidin-1-ium-4-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[methyl-(1-methylpiperidin-1-ium-4-yl)carbamothioyl]benzamide
PubChem CID3381998
Molecular FormulaC15H21BrN3OS+
Molecular Weight371.32 g/mol
Exact Mass370.06
IUPAC Name4-bromo-N-[methyl-(1-methylpiperidin-1-ium-4-yl)carbamothioyl]benzamide
SMILESCN(C(=S)NC(=O)c1ccc(Br)cc1)C1CC[NH+](C)CC1
InChIInChI=1S/C15H20BrN3OS/c1-18-9-7-13(8-10-18)19(2)15(21)17-14(20)11-3-5-12(16)6-4-11/h3-6,13H,7-10H2,1-2H3,(H,17,20,21)/p+1
InChIKeyWURNYCGXLYPJMH-UHFFFAOYSA-O
XLogP1.07
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[methyl-(1-methylpiperidin-1-ium-4-yl)carbamothioyl]-4-nitrobenzamide
CID 2438865
N-[cyclohexyl(methyl)carbamothioyl]-4-nitrobenzamide
CID 4923278
N-[cyclohexyl(methyl)carbamothioyl]-4-hexoxybenzamide
CID 4934068
1-methyl-1-(1-methylpiperidin-1-ium-4-yl)-3-phenylthiourea
CID 7386005
3-chloro-N-[cyclohexyl(methyl)carbamothioyl]benzamide
CID 4940486
N-methyl-N-(1-methylpiperidin-1-ium-4-yl)-4-phenylbenzamide
CID 2312425
3-bromo-N-[cyclohexyl(methyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17073042
4-bromo-N-[2-(dimethylamino)ethylcarbamothioyl]benzamide
CID 54791375
4-bromo-N-[3-[methyl(piperidin-4-yl)amino]-3-oxopropyl]benzamide
CID 119443848
4-bromo-N-methyl-N-(1-propylpiperidin-4-yl)benzamide
CID 61041639
4-bromo-N-(4-hydroxy-4-methylcyclohexyl)-N-methylbenzamide
CID 155777509
4-bromo-N-[(1R,2R)-2-(dimethylamino)cyclohexyl]benzamide
CID 6328449

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[methyl-(1-methylpiperidin-1-ium-4-yl)carbamothioyl]benzamide?
The IUPAC name of 4-bromo-N-[methyl-(1-methylpiperidin-1-ium-4-yl)carbamothioyl]benzamide (CID 3381998) is 4-bromo-N-[methyl-(1-methylpiperidin-1-ium-4-yl)carbamothioyl]benzamide.
What is the SMILES notation for 4-bromo-N-[methyl-(1-methylpiperidin-1-ium-4-yl)carbamothioyl]benzamide?
The canonical SMILES for 4-bromo-N-[methyl-(1-methylpiperidin-1-ium-4-yl)carbamothioyl]benzamide is CN(C(=S)NC(=O)c1ccc(Br)cc1)C1CC[NH+](C)CC1.
What is the InChIKey of 4-bromo-N-[methyl-(1-methylpiperidin-1-ium-4-yl)carbamothioyl]benzamide?
The InChIKey is WURNYCGXLYPJMH-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H20BrN3OS/c1-18-9-7-13(8-10-18)19(2)15(21)17-14(20)11-3-5-12(16)6-4-11/h3-6,13H,7-10H2,1-2H3,(H,17,20,21)/p+1.
What are the key properties of 4-bromo-N-[methyl-(1-methylpiperidin-1-ium-4-yl)carbamothioyl]benzamide?
4-bromo-N-[methyl-(1-methylpiperidin-1-ium-4-yl)carbamothioyl]benzamide has a molecular weight of 371.32 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[methyl-(1-methylpiperidin-1-ium-4-yl)carbamothioyl]benzamide is sourced from PubChem (CID 3381998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).