5-bromo-2-(2-methoxyethoxy)-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide

C19H21BrN2O4S — CID 17230582

IUPAC5-bromo-2-(2-methoxyethoxy)-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide
SMILESCOCCOc1ccc(Br)cc1C(=O)NC(=S)NCc1ccc(OC)cc1
InChIInChI=1S/C19H21BrN2O4S/c1-24-9-10-26-17-8-5-14(20)11-16(17)18(23)22-19(27)21-12-13-3-6-15(25-2)7-4-13/h3-8,11H,9-10,12H2,1-2H3,(H2,21,22,23,27)
InChIKeyZXJUFEIWUNGKPM-UHFFFAOYSA-N
MW453.36 g/mol
LogP3.29
Rot. Bonds8

About 5-bromo-2-(2-methoxyethoxy)-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide

5-bromo-2-(2-methoxyethoxy)-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide (PubChem CID 17230582) has the molecular formula C19H21BrN2O4S and a molecular weight of 453.36 g/mol. Its IUPAC name is 5-bromo-2-(2-methoxyethoxy)-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-(2-methoxyethoxy)-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide
PubChem CID17230582
Molecular FormulaC19H21BrN2O4S
Molecular Weight453.36 g/mol
Exact Mass452.04
IUPAC Name5-bromo-2-(2-methoxyethoxy)-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide
SMILESCOCCOc1ccc(Br)cc1C(=O)NC(=S)NCc1ccc(OC)cc1
InChIInChI=1S/C19H21BrN2O4S/c1-24-9-10-26-17-8-5-14(20)11-16(17)18(23)22-19(27)21-12-13-3-6-15(25-2)7-4-13/h3-8,11H,9-10,12H2,1-2H3,(H2,21,22,23,27)
InChIKeyZXJUFEIWUNGKPM-UHFFFAOYSA-N
XLogP3.29
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.36
LogP ≤ 53.29
H-Bond Donors ≤ 52
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

5-bromo-2-butoxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 17230348
5-bromo-2-butoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911267
5-bromo-N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-2-hexoxybenzamide
CID 46762654
5-bromo-2-ethoxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 17230351
5-bromo-N-[(2,4-dichlorophenyl)methylcarbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 46762788
5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357698
5-bromo-2-(2-methoxyethoxy)-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17357443
3-bromo-4-butoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide
CID 17230563
5-bromo-2-hexoxy-N-[(4-methoxyphenyl)carbamothioyl]benzamide
CID 17343609
5-bromo-2-methoxy-N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]benzamide
CID 17094632
5-bromo-N-[(4-hydroxyphenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357450
5-bromo-N-[(3-bromophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17252486

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-methoxyethoxy)-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-(2-methoxyethoxy)-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide (CID 17230582) is 5-bromo-2-(2-methoxyethoxy)-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-(2-methoxyethoxy)-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-(2-methoxyethoxy)-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide is COCCOc1ccc(Br)cc1C(=O)NC(=S)NCc1ccc(OC)cc1.
What is the InChIKey of 5-bromo-2-(2-methoxyethoxy)-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide?
The InChIKey is ZXJUFEIWUNGKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O4S/c1-24-9-10-26-17-8-5-14(20)11-16(17)18(23)22-19(27)21-12-13-3-6-15(25-2)7-4-13/h3-8,11H,9-10,12H2,1-2H3,(H2,21,22,23,27).
What are the key properties of 5-bromo-2-(2-methoxyethoxy)-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide?
5-bromo-2-(2-methoxyethoxy)-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide has a molecular weight of 453.36 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-methoxyethoxy)-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide is sourced from PubChem (CID 17230582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).