3-bromo-4-(2-methoxyethoxy)-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide

C21H24BrN3O4S — CID 17197760

IUPAC3-bromo-4-(2-methoxyethoxy)-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCOCCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)NC(C)C)c2)cc1Br
InChIInChI=1S/C21H24BrN3O4S/c1-13(2)23-19(26)14-5-4-6-16(11-14)24-21(30)25-20(27)15-7-8-18(17(22)12-15)29-10-9-28-3/h4-8,11-13H,9-10H2,1-3H3,(H,23,26)(H2,24,25,27,30)
InChIKeyQSWSEBXRTZVTSX-UHFFFAOYSA-N
MW494.41 g/mol
LogP3.74
Rot. Bonds8

About 3-bromo-4-(2-methoxyethoxy)-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide

3-bromo-4-(2-methoxyethoxy)-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 17197760) has the molecular formula C21H24BrN3O4S and a molecular weight of 494.41 g/mol. Its IUPAC name is 3-bromo-4-(2-methoxyethoxy)-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-(2-methoxyethoxy)-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide
PubChem CID17197760
Molecular FormulaC21H24BrN3O4S
Molecular Weight494.41 g/mol
Exact Mass493.07
IUPAC Name3-bromo-4-(2-methoxyethoxy)-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCOCCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)NC(C)C)c2)cc1Br
InChIInChI=1S/C21H24BrN3O4S/c1-13(2)23-19(26)14-5-4-6-16(11-14)24-21(30)25-20(27)15-7-8-18(17(22)12-15)29-10-9-28-3/h4-8,11-13H,9-10H2,1-3H3,(H,23,26)(H2,24,25,27,30)
InChIKeyQSWSEBXRTZVTSX-UHFFFAOYSA-N
XLogP3.74
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.41
LogP ≤ 53.74
H-Bond Donors ≤ 53
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-[(3-bromophenyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17252485
3-bromo-4-(2-methoxyethoxy)-N-[[3-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 54781343
3-bromo-4-(2-methoxyethoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154927
N-[(3-benzamidophenyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide
CID 17235195
3-bromo-4-(2-methoxyethoxy)-N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17079943
3-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17199247
3-bromo-N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17219321
3-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide
CID 17199186
3-bromo-N-[(3-cyanophenyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17356860
N-[(3-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 1338716
3-bromo-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17170046
3-bromo-4-(2-methoxyethoxy)-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17235893

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-methoxyethoxy)-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-(2-methoxyethoxy)-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide (CID 17197760) is 3-bromo-4-(2-methoxyethoxy)-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-(2-methoxyethoxy)-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-(2-methoxyethoxy)-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide is COCCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)NC(C)C)c2)cc1Br.
What is the InChIKey of 3-bromo-4-(2-methoxyethoxy)-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is QSWSEBXRTZVTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O4S/c1-13(2)23-19(26)14-5-4-6-16(11-14)24-21(30)25-20(27)15-7-8-18(17(22)12-15)29-10-9-28-3/h4-8,11-13H,9-10H2,1-3H3,(H,23,26)(H2,24,25,27,30).
What are the key properties of 3-bromo-4-(2-methoxyethoxy)-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide?
3-bromo-4-(2-methoxyethoxy)-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 494.41 g/mol, XLogP of 3.74, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-methoxyethoxy)-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17197760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).