5-bromo-2-butoxy-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide

C27H29BrN2O3S — CID 17133425

IUPAC5-bromo-2-butoxy-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(OCCCc2ccccc2)c1
InChIInChI=1S/C27H29BrN2O3S/c1-2-3-16-33-25-15-14-21(28)18-24(25)26(31)30-27(34)29-22-12-7-13-23(19-22)32-17-8-11-20-9-5-4-6-10-20/h4-7,9-10,12-15,18-19H,2-3,8,11,16-17H2,1H3,(H2,29,30,31,34)
InChIKeyGEMLLILCHNEYBV-UHFFFAOYSA-N
MW541.51 g/mol
LogP6.77
Rot. Bonds11

About 5-bromo-2-butoxy-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide

5-bromo-2-butoxy-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide (PubChem CID 17133425) has the molecular formula C27H29BrN2O3S and a molecular weight of 541.51 g/mol. Its IUPAC name is 5-bromo-2-butoxy-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-butoxy-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
PubChem CID17133425
Molecular FormulaC27H29BrN2O3S
Molecular Weight541.51 g/mol
Exact Mass540.11
IUPAC Name5-bromo-2-butoxy-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(OCCCc2ccccc2)c1
InChIInChI=1S/C27H29BrN2O3S/c1-2-3-16-33-25-15-14-21(28)18-24(25)26(31)30-27(34)29-22-12-7-13-23(19-22)32-17-8-11-20-9-5-4-6-10-20/h4-7,9-10,12-15,18-19H,2-3,8,11,16-17H2,1H3,(H2,29,30,31,34)
InChIKeyGEMLLILCHNEYBV-UHFFFAOYSA-N
XLogP6.77
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.51
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142365
5-bromo-2-butoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17350414
5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide
CID 17350353
5-bromo-2-butoxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154919
5-bromo-2-butoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
CID 17350349
5-bromo-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17046767
N-[(3-acetamidophenyl)carbamothioyl]-5-bromo-2-(2-phenylethoxy)benzamide
CID 17190001
N-[(3-benzamidophenyl)carbamothioyl]-5-bromo-2-hexoxybenzamide
CID 17235186
5-bromo-2-(2-phenylethoxy)-N-[[2-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17131629
2-fluoro-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17133406
2-hexoxy-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17130333
5-bromo-N-(3-ethoxyphenyl)-2-(2-phenylethoxy)benzamide
CID 17098212

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-butoxy-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-butoxy-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide (CID 17133425) is 5-bromo-2-butoxy-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-butoxy-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-butoxy-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide is CCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(OCCCc2ccccc2)c1.
What is the InChIKey of 5-bromo-2-butoxy-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide?
The InChIKey is GEMLLILCHNEYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN2O3S/c1-2-3-16-33-25-15-14-21(28)18-24(25)26(31)30-27(34)29-22-12-7-13-23(19-22)32-17-8-11-20-9-5-4-6-10-20/h4-7,9-10,12-15,18-19H,2-3,8,11,16-17H2,1H3,(H2,29,30,31,34).
What are the key properties of 5-bromo-2-butoxy-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide?
5-bromo-2-butoxy-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide has a molecular weight of 541.51 g/mol, XLogP of 6.77, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-butoxy-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17133425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).