3-bromo-4-(2-methoxyethoxy)-N-(morpholine-4-carbothioyl)benzamide

C15H19BrN2O4S — CID 17356881

IUPAC3-bromo-4-(2-methoxyethoxy)-N-(morpholine-4-carbothioyl)benzamide
SMILESCOCCOc1ccc(C(=O)NC(=S)N2CCOCC2)cc1Br
InChIInChI=1S/C15H19BrN2O4S/c1-20-8-9-22-13-3-2-11(10-12(13)16)14(19)17-15(23)18-4-6-21-7-5-18/h2-3,10H,4-9H2,1H3,(H,17,19,23)
InChIKeyNDEKYZMYXCPVDD-UHFFFAOYSA-N
MW403.30 g/mol
LogP1.82
Rot. Bonds5

About 3-bromo-4-(2-methoxyethoxy)-N-(morpholine-4-carbothioyl)benzamide

3-bromo-4-(2-methoxyethoxy)-N-(morpholine-4-carbothioyl)benzamide (PubChem CID 17356881) has the molecular formula C15H19BrN2O4S and a molecular weight of 403.30 g/mol. Its IUPAC name is 3-bromo-4-(2-methoxyethoxy)-N-(morpholine-4-carbothioyl)benzamide.

Molecular Properties

Compound Name3-bromo-4-(2-methoxyethoxy)-N-(morpholine-4-carbothioyl)benzamide
PubChem CID17356881
Molecular FormulaC15H19BrN2O4S
Molecular Weight403.30 g/mol
Exact Mass402.02
IUPAC Name3-bromo-4-(2-methoxyethoxy)-N-(morpholine-4-carbothioyl)benzamide
SMILESCOCCOc1ccc(C(=O)NC(=S)N2CCOCC2)cc1Br
InChIInChI=1S/C15H19BrN2O4S/c1-20-8-9-22-13-3-2-11(10-12(13)16)14(19)17-15(23)18-4-6-21-7-5-18/h2-3,10H,4-9H2,1H3,(H,17,19,23)
InChIKeyNDEKYZMYXCPVDD-UHFFFAOYSA-N
XLogP1.82
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.30
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-(2-methoxyethoxy)benzamide
CID 54788266
3-bromo-4-(3-methylbutoxy)-N-(4-methylpiperidine-1-carbothioyl)benzamide
CID 17339658
3-bromo-4-(2-methylpropoxy)-N-(piperidine-1-carbothioyl)benzamide
CID 17352220
3-bromo-4-butoxy-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 17205877
3-bromo-4-(2-methoxyethoxy)-N-methylbenzamide
CID 15943150
[4-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperazin-1-yl]-[3-bromo-4-(2-methoxyethoxy)phenyl]methanone
CID 17357131
N-(4-benzylpiperazine-1-carbothioyl)-3-bromo-4-(2-phenylethoxy)benzamide
CID 17174814
3-bromo-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17073070
N-(morpholine-4-carbothioyl)-3-(2-phenoxyethoxy)benzamide
CID 4955233
3-methoxy-N-(morpholine-4-carbothioyl)benzamide
CID 5372118
N-(4-benzylpiperazine-1-carbothioyl)-3-bromo-4-ethoxybenzamide
CID 17174815
3-bromo-4-(2-methoxyethoxy)-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17179864

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-methoxyethoxy)-N-(morpholine-4-carbothioyl)benzamide?
The IUPAC name of 3-bromo-4-(2-methoxyethoxy)-N-(morpholine-4-carbothioyl)benzamide (CID 17356881) is 3-bromo-4-(2-methoxyethoxy)-N-(morpholine-4-carbothioyl)benzamide.
What is the SMILES notation for 3-bromo-4-(2-methoxyethoxy)-N-(morpholine-4-carbothioyl)benzamide?
The canonical SMILES for 3-bromo-4-(2-methoxyethoxy)-N-(morpholine-4-carbothioyl)benzamide is COCCOc1ccc(C(=O)NC(=S)N2CCOCC2)cc1Br.
What is the InChIKey of 3-bromo-4-(2-methoxyethoxy)-N-(morpholine-4-carbothioyl)benzamide?
The InChIKey is NDEKYZMYXCPVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O4S/c1-20-8-9-22-13-3-2-11(10-12(13)16)14(19)17-15(23)18-4-6-21-7-5-18/h2-3,10H,4-9H2,1H3,(H,17,19,23).
What are the key properties of 3-bromo-4-(2-methoxyethoxy)-N-(morpholine-4-carbothioyl)benzamide?
3-bromo-4-(2-methoxyethoxy)-N-(morpholine-4-carbothioyl)benzamide has a molecular weight of 403.30 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-methoxyethoxy)-N-(morpholine-4-carbothioyl)benzamide is sourced from PubChem (CID 17356881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).