5-bromo-2-(2-methoxyethoxy)-N-(oxolan-2-ylmethylcarbamothioyl)benzamide

C16H21BrN2O4S — CID 17357529

IUPAC5-bromo-2-(2-methoxyethoxy)-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
SMILESCOCCOc1ccc(Br)cc1C(=O)NC(=S)NCC1CCCO1
InChIInChI=1S/C16H21BrN2O4S/c1-21-7-8-23-14-5-4-11(17)9-13(14)15(20)19-16(24)18-10-12-3-2-6-22-12/h4-5,9,12H,2-3,6-8,10H2,1H3,(H2,18,19,20,24)
InChIKeyPLOAEUNKGMNZOD-UHFFFAOYSA-N
MW417.33 g/mol
LogP2.26
Rot. Bonds7

About 5-bromo-2-(2-methoxyethoxy)-N-(oxolan-2-ylmethylcarbamothioyl)benzamide

5-bromo-2-(2-methoxyethoxy)-N-(oxolan-2-ylmethylcarbamothioyl)benzamide (PubChem CID 17357529) has the molecular formula C16H21BrN2O4S and a molecular weight of 417.33 g/mol. Its IUPAC name is 5-bromo-2-(2-methoxyethoxy)-N-(oxolan-2-ylmethylcarbamothioyl)benzamide.

Molecular Properties

Compound Name5-bromo-2-(2-methoxyethoxy)-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
PubChem CID17357529
Molecular FormulaC16H21BrN2O4S
Molecular Weight417.33 g/mol
Exact Mass416.04
IUPAC Name5-bromo-2-(2-methoxyethoxy)-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
SMILESCOCCOc1ccc(Br)cc1C(=O)NC(=S)NCC1CCCO1
InChIInChI=1S/C16H21BrN2O4S/c1-21-7-8-23-14-5-4-11(17)9-13(14)15(20)19-16(24)18-10-12-3-2-6-22-12/h4-5,9,12H,2-3,6-8,10H2,1H3,(H2,18,19,20,24)
InChIKeyPLOAEUNKGMNZOD-UHFFFAOYSA-N
XLogP2.26
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 52.26
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-[[2-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17350493
5-bromo-N-(cyclohexylcarbamothioyl)-2-(2-methoxyethoxy)benzamide
CID 17357536
5-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-2-propoxybenzamide
CID 17352140
3-bromo-4-butoxy-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
CID 4956054
3-bromo-4-(2-methoxyethoxy)-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17206023
2-(3-methylbutoxy)-N-[[(2S)-oxolan-2-yl]methylcarbamothioyl]benzamide
CID 9206236
5-bromo-2-hexoxy-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 17142035
5-bromo-2-(2-methoxyethoxy)-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide
CID 17230582
4-methoxy-N-[[(2S)-oxolan-2-yl]methylcarbamothioyl]benzamide
CID 806255
1-[(5-chloro-2-methoxybenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 17373498
1-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea
CID 4511223
N-(oxolan-2-ylmethyl)-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide
CID 4948794

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-methoxyethoxy)-N-(oxolan-2-ylmethylcarbamothioyl)benzamide?
The IUPAC name of 5-bromo-2-(2-methoxyethoxy)-N-(oxolan-2-ylmethylcarbamothioyl)benzamide (CID 17357529) is 5-bromo-2-(2-methoxyethoxy)-N-(oxolan-2-ylmethylcarbamothioyl)benzamide.
What is the SMILES notation for 5-bromo-2-(2-methoxyethoxy)-N-(oxolan-2-ylmethylcarbamothioyl)benzamide?
The canonical SMILES for 5-bromo-2-(2-methoxyethoxy)-N-(oxolan-2-ylmethylcarbamothioyl)benzamide is COCCOc1ccc(Br)cc1C(=O)NC(=S)NCC1CCCO1.
What is the InChIKey of 5-bromo-2-(2-methoxyethoxy)-N-(oxolan-2-ylmethylcarbamothioyl)benzamide?
The InChIKey is PLOAEUNKGMNZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O4S/c1-21-7-8-23-14-5-4-11(17)9-13(14)15(20)19-16(24)18-10-12-3-2-6-22-12/h4-5,9,12H,2-3,6-8,10H2,1H3,(H2,18,19,20,24).
What are the key properties of 5-bromo-2-(2-methoxyethoxy)-N-(oxolan-2-ylmethylcarbamothioyl)benzamide?
5-bromo-2-(2-methoxyethoxy)-N-(oxolan-2-ylmethylcarbamothioyl)benzamide has a molecular weight of 417.33 g/mol, XLogP of 2.26, 7 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-(oxolan-2-ylmethylcarbamothioyl)benzamide is sourced from PubChem (CID 17357529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).