5-bromo-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide

C27H26BrN3O4S — CID 17205900

IUPAC5-bromo-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
SMILESO=C(NC(=S)Nc1cccc(C(=O)N2CCOCC2)c1)c1cc(Br)ccc1OCCc1ccccc1
InChIInChI=1S/C27H26BrN3O4S/c28-21-9-10-24(35-14-11-19-5-2-1-3-6-19)23(18-21)25(32)30-27(36)29-22-8-4-7-20(17-22)26(33)31-12-15-34-16-13-31/h1-10,17-18H,11-16H2,(H2,29,30,32,36)
InChIKeyPMCPWQJYUDQTNI-UHFFFAOYSA-N
MW568.49 g/mol
LogP4.67
Rot. Bonds7

About 5-bromo-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide

5-bromo-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide (PubChem CID 17205900) has the molecular formula C27H26BrN3O4S and a molecular weight of 568.49 g/mol. Its IUPAC name is 5-bromo-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
PubChem CID17205900
Molecular FormulaC27H26BrN3O4S
Molecular Weight568.49 g/mol
Exact Mass567.08
IUPAC Name5-bromo-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
SMILESO=C(NC(=S)Nc1cccc(C(=O)N2CCOCC2)c1)c1cc(Br)ccc1OCCc1ccccc1
InChIInChI=1S/C27H26BrN3O4S/c28-21-9-10-24(35-14-11-19-5-2-1-3-6-19)23(18-21)25(32)30-27(36)29-22-8-4-7-20(17-22)26(33)31-12-15-34-16-13-31/h1-10,17-18H,11-16H2,(H2,29,30,32,36)
InChIKeyPMCPWQJYUDQTNI-UHFFFAOYSA-N
XLogP4.67
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.49
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17205909
5-bromo-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]-2-(2-phenylethoxy)benzamide
CID 26158208
N-[(3-acetamidophenyl)carbamothioyl]-5-bromo-2-(2-phenylethoxy)benzamide
CID 17190001
5-bromo-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17179867
5-bromo-2-(3-methylbutoxy)-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 17195053
5-bromo-2-butoxy-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142365
3-bromo-4-butoxy-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 17205877
5-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 28642968
5-bromo-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17046767
3-bromo-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17073070
N-(3-benzamidophenyl)-5-bromo-2-(2-phenylethoxy)benzamide
CID 17234918
N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide
CID 43887166

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The IUPAC name of 5-bromo-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide (CID 17205900) is 5-bromo-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The canonical SMILES for 5-bromo-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide is O=C(NC(=S)Nc1cccc(C(=O)N2CCOCC2)c1)c1cc(Br)ccc1OCCc1ccccc1.
What is the InChIKey of 5-bromo-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The InChIKey is PMCPWQJYUDQTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN3O4S/c28-21-9-10-24(35-14-11-19-5-2-1-3-6-19)23(18-21)25(32)30-27(36)29-22-8-4-7-20(17-22)26(33)31-12-15-34-16-13-31/h1-10,17-18H,11-16H2,(H2,29,30,32,36).
What are the key properties of 5-bromo-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
5-bromo-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide has a molecular weight of 568.49 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17205900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).