5-bromo-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide

C29H30BrN3O3S — CID 17179867

IUPAC5-bromo-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
SMILESCC1CCN(C(=O)c2ccc(NC(=S)NC(=O)c3cc(Br)ccc3OCCc3ccccc3)cc2)CC1
InChIInChI=1S/C29H30BrN3O3S/c1-20-13-16-33(17-14-20)28(35)22-7-10-24(11-8-22)31-29(37)32-27(34)25-19-23(30)9-12-26(25)36-18-15-21-5-3-2-4-6-21/h2-12,19-20H,13-18H2,1H3,(H2,31,32,34,37)
InChIKeyQEVGHEBNTGGSHS-UHFFFAOYSA-N
MW580.55 g/mol
LogP6.07
Rot. Bonds7

About 5-bromo-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide

5-bromo-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide (PubChem CID 17179867) has the molecular formula C29H30BrN3O3S and a molecular weight of 580.55 g/mol. Its IUPAC name is 5-bromo-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
PubChem CID17179867
Molecular FormulaC29H30BrN3O3S
Molecular Weight580.55 g/mol
Exact Mass579.12
IUPAC Name5-bromo-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
SMILESCC1CCN(C(=O)c2ccc(NC(=S)NC(=O)c3cc(Br)ccc3OCCc3ccccc3)cc2)CC1
InChIInChI=1S/C29H30BrN3O3S/c1-20-13-16-33(17-14-20)28(35)22-7-10-24(11-8-22)31-29(37)32-27(34)25-19-23(30)9-12-26(25)36-18-15-21-5-3-2-4-6-21/h2-12,19-20H,13-18H2,1H3,(H2,31,32,34,37)
InChIKeyQEVGHEBNTGGSHS-UHFFFAOYSA-N
XLogP6.07
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.55
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 28642968
5-bromo-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17205900
5-bromo-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17046767
N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-pentoxybenzamide
CID 17179834
3-bromo-4-(2-methoxyethoxy)-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17179864
5-bromo-N-[[4-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17251817
5-bromo-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 54780973
N-[(3-acetamidophenyl)carbamothioyl]-5-bromo-2-(2-phenylethoxy)benzamide
CID 17190001
5-bromo-2-(2-phenylethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 17046599
5-bromo-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(2-phenylethoxy)benzamide
CID 17046134
5-bromo-2-(3-methylbutoxy)-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 17195053
3-bromo-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 54791483

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The IUPAC name of 5-bromo-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide (CID 17179867) is 5-bromo-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The canonical SMILES for 5-bromo-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide is CC1CCN(C(=O)c2ccc(NC(=S)NC(=O)c3cc(Br)ccc3OCCc3ccccc3)cc2)CC1.
What is the InChIKey of 5-bromo-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The InChIKey is QEVGHEBNTGGSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrN3O3S/c1-20-13-16-33(17-14-20)28(35)22-7-10-24(11-8-22)31-29(37)32-27(34)25-19-23(30)9-12-26(25)36-18-15-21-5-3-2-4-6-21/h2-12,19-20H,13-18H2,1H3,(H2,31,32,34,37).
What are the key properties of 5-bromo-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
5-bromo-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide has a molecular weight of 580.55 g/mol, XLogP of 6.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17179867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).