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

C20H23BrN2O4S — CID 17154927

IUPAC3-bromo-4-(2-methoxyethoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
SMILESCOCCOc1ccc(C(=O)NC(=S)Nc2cccc(OC(C)C)c2)cc1Br
InChIInChI=1S/C20H23BrN2O4S/c1-13(2)27-16-6-4-5-15(12-16)22-20(28)23-19(24)14-7-8-18(17(21)11-14)26-10-9-25-3/h4-8,11-13H,9-10H2,1-3H3,(H2,22,23,24,28)
InChIKeyIHMWIZCYBJOGCO-UHFFFAOYSA-N
MW467.39 g/mol
LogP4.39
Rot. Bonds8

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

3-bromo-4-(2-methoxyethoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide (PubChem CID 17154927) has the molecular formula C20H23BrN2O4S and a molecular weight of 467.39 g/mol. Its IUPAC name is 3-bromo-4-(2-methoxyethoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-(2-methoxyethoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
PubChem CID17154927
Molecular FormulaC20H23BrN2O4S
Molecular Weight467.39 g/mol
Exact Mass466.06
IUPAC Name3-bromo-4-(2-methoxyethoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
SMILESCOCCOc1ccc(C(=O)NC(=S)Nc2cccc(OC(C)C)c2)cc1Br
InChIInChI=1S/C20H23BrN2O4S/c1-13(2)27-16-6-4-5-15(12-16)22-20(28)23-19(24)14-7-8-18(17(21)11-14)26-10-9-25-3/h4-8,11-13H,9-10H2,1-3H3,(H2,22,23,24,28)
InChIKeyIHMWIZCYBJOGCO-UHFFFAOYSA-N
XLogP4.39
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.39
LogP ≤ 54.39
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

3-bromo-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17170046
3-bromo-4-(2-methoxyethoxy)-N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17079943
3-bromo-4-(2-methoxyethoxy)-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17197760
3-bromo-N-[(3-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17095240
3-bromo-N-[(3-bromophenyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17252485
N-[(3-benzamidophenyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide
CID 17235195
3-bromo-4-(2-methoxyethoxy)-N-[[3-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 54781343
3-bromo-4-hexoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170033
3-bromo-N-(3-propan-2-yloxyphenyl)-4-propoxybenzamide
CID 17154780
3-bromo-4-methoxy-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123662
3-bromo-N-[(3-ethoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17098423
3-bromo-N-[(3-cyanophenyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17356860

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-methoxyethoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-(2-methoxyethoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide (CID 17154927) is 3-bromo-4-(2-methoxyethoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-(2-methoxyethoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-(2-methoxyethoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide is COCCOc1ccc(C(=O)NC(=S)Nc2cccc(OC(C)C)c2)cc1Br.
What is the InChIKey of 3-bromo-4-(2-methoxyethoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide?
The InChIKey is IHMWIZCYBJOGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O4S/c1-13(2)27-16-6-4-5-15(12-16)22-20(28)23-19(24)14-7-8-18(17(21)11-14)26-10-9-25-3/h4-8,11-13H,9-10H2,1-3H3,(H2,22,23,24,28).
What are the key properties of 3-bromo-4-(2-methoxyethoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide?
3-bromo-4-(2-methoxyethoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide has a molecular weight of 467.39 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 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-yloxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17154927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).