3-bromo-4-(3-methylbutoxy)-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide

C24H29BrN2O4S — CID 17339775

IUPAC3-bromo-4-(3-methylbutoxy)-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
SMILESCC(C)CCOc1ccc(C(=O)NC(=S)Nc2ccc(OCC3CCCO3)cc2)cc1Br
InChIInChI=1S/C24H29BrN2O4S/c1-16(2)11-13-30-22-10-5-17(14-21(22)25)23(28)27-24(32)26-18-6-8-19(9-7-18)31-15-20-4-3-12-29-20/h5-10,14,16,20H,3-4,11-13,15H2,1-2H3,(H2,26,27,28,32)
InChIKeyADHLHZNSSYDUMV-UHFFFAOYSA-N
MW521.48 g/mol
LogP5.56
Rot. Bonds9

About 3-bromo-4-(3-methylbutoxy)-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide

3-bromo-4-(3-methylbutoxy)-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide (PubChem CID 17339775) has the molecular formula C24H29BrN2O4S and a molecular weight of 521.48 g/mol. Its IUPAC name is 3-bromo-4-(3-methylbutoxy)-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-(3-methylbutoxy)-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
PubChem CID17339775
Molecular FormulaC24H29BrN2O4S
Molecular Weight521.48 g/mol
Exact Mass520.10
IUPAC Name3-bromo-4-(3-methylbutoxy)-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
SMILESCC(C)CCOc1ccc(C(=O)NC(=S)Nc2ccc(OCC3CCCO3)cc2)cc1Br
InChIInChI=1S/C24H29BrN2O4S/c1-16(2)11-13-30-22-10-5-17(14-21(22)25)23(28)27-24(32)26-18-6-8-19(9-7-18)31-15-20-4-3-12-29-20/h5-10,14,16,20H,3-4,11-13,15H2,1-2H3,(H2,26,27,28,32)
InChIKeyADHLHZNSSYDUMV-UHFFFAOYSA-N
XLogP5.56
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.48
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17073119
3-bromo-4-methyl-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 4958031
3-bromo-4-(3-methylbutoxy)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17202687
3-bromo-4-(2-methoxyethoxy)-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17206023
3-bromo-4-methoxy-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 17141980
3-bromo-4-(2-methylpropoxy)-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17206018
methyl 4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178607
5-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-2-propoxybenzamide
CID 17352140
3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 4958021
3-bromo-N-(cyclopentylcarbamothioyl)-4-(3-methylbutoxy)benzamide
CID 17339762
4-butan-2-yloxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 17141640
3-bromo-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17339575

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-methylbutoxy)-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-(3-methylbutoxy)-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide (CID 17339775) is 3-bromo-4-(3-methylbutoxy)-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-(3-methylbutoxy)-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-(3-methylbutoxy)-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide is CC(C)CCOc1ccc(C(=O)NC(=S)Nc2ccc(OCC3CCCO3)cc2)cc1Br.
What is the InChIKey of 3-bromo-4-(3-methylbutoxy)-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide?
The InChIKey is ADHLHZNSSYDUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN2O4S/c1-16(2)11-13-30-22-10-5-17(14-21(22)25)23(28)27-24(32)26-18-6-8-19(9-7-18)31-15-20-4-3-12-29-20/h5-10,14,16,20H,3-4,11-13,15H2,1-2H3,(H2,26,27,28,32).
What are the key properties of 3-bromo-4-(3-methylbutoxy)-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide?
3-bromo-4-(3-methylbutoxy)-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide has a molecular weight of 521.48 g/mol, XLogP of 5.56, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-methylbutoxy)-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17339775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).