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

C27H26BrN3O4S — CID 17073070

IUPAC3-bromo-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
SMILESO=C(NC(=S)Nc1ccccc1C(=O)N1CCOCC1)c1ccc(OCCc2ccccc2)c(Br)c1
InChIInChI=1S/C27H26BrN3O4S/c28-22-18-20(10-11-24(22)35-15-12-19-6-2-1-3-7-19)25(32)30-27(36)29-23-9-5-4-8-21(23)26(33)31-13-16-34-17-14-31/h1-11,18H,12-17H2,(H2,29,30,32,36)
InChIKeyPMWWQKYPOBNTJV-UHFFFAOYSA-N
MW568.49 g/mol
LogP4.67
Rot. Bonds7

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

3-bromo-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide (PubChem CID 17073070) has the molecular formula C27H26BrN3O4S and a molecular weight of 568.49 g/mol. Its IUPAC name is 3-bromo-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide.

Molecular Properties

Compound Name3-bromo-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
PubChem CID17073070
Molecular FormulaC27H26BrN3O4S
Molecular Weight568.49 g/mol
Exact Mass567.08
IUPAC Name3-bromo-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
SMILESO=C(NC(=S)Nc1ccccc1C(=O)N1CCOCC1)c1ccc(OCCc2ccccc2)c(Br)c1
InChIInChI=1S/C27H26BrN3O4S/c28-22-18-20(10-11-24(22)35-15-12-19-6-2-1-3-7-19)25(32)30-27(36)29-23-9-5-4-8-21(23)26(33)31-13-16-34-17-14-31/h1-11,18H,12-17H2,(H2,29,30,32,36)
InChIKeyPMWWQKYPOBNTJV-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

3-bromo-4-(3-methylbutoxy)-N-[2-(morpholine-4-carbonyl)phenyl]benzamide
CID 17339427
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-methoxybenzamide
CID 4938002
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide
CID 17339758
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628496
4-fluoro-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 4933228
N-[[2-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-propoxybenzamide
CID 17343077
5-bromo-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17205900
N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17205909
N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 4938956
3-bromo-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17113403
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-(2-methylpropoxy)benzamide
CID 17352331
3-bromo-N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17073139

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide?
The IUPAC name of 3-bromo-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide (CID 17073070) is 3-bromo-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide.
What is the SMILES notation for 3-bromo-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide?
The canonical SMILES for 3-bromo-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide is O=C(NC(=S)Nc1ccccc1C(=O)N1CCOCC1)c1ccc(OCCc2ccccc2)c(Br)c1.
What is the InChIKey of 3-bromo-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide?
The InChIKey is PMWWQKYPOBNTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN3O4S/c28-22-18-20(10-11-24(22)35-15-12-19-6-2-1-3-7-19)25(32)30-27(36)29-23-9-5-4-8-21(23)26(33)31-13-16-34-17-14-31/h1-11,18H,12-17H2,(H2,29,30,32,36).
What are the key properties of 3-bromo-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide?
3-bromo-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-(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 3-bromo-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17073070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).