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

C27H29BrN2O4S — CID 17131089

IUPAC3-bromo-4-(3-methylbutoxy)-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
SMILESCC(C)CCOc1ccc(C(=O)NC(=S)Nc2ccccc2OCCOc2ccccc2)cc1Br
InChIInChI=1S/C27H29BrN2O4S/c1-19(2)14-15-33-24-13-12-20(18-22(24)28)26(31)30-27(35)29-23-10-6-7-11-25(23)34-17-16-32-21-8-4-3-5-9-21/h3-13,18-19H,14-17H2,1-2H3,(H2,29,30,31,35)
InChIKeyWSMFUEGCPFWSNJ-UHFFFAOYSA-N
MW557.51 g/mol
LogP6.46
Rot. Bonds11

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

3-bromo-4-(3-methylbutoxy)-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide (PubChem CID 17131089) has the molecular formula C27H29BrN2O4S and a molecular weight of 557.51 g/mol. Its IUPAC name is 3-bromo-4-(3-methylbutoxy)-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-(3-methylbutoxy)-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
PubChem CID17131089
Molecular FormulaC27H29BrN2O4S
Molecular Weight557.51 g/mol
Exact Mass556.10
IUPAC Name3-bromo-4-(3-methylbutoxy)-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
SMILESCC(C)CCOc1ccc(C(=O)NC(=S)Nc2ccccc2OCCOc2ccccc2)cc1Br
InChIInChI=1S/C27H29BrN2O4S/c1-19(2)14-15-33-24-13-12-20(18-22(24)28)26(31)30-27(35)29-23-10-6-7-11-25(23)34-17-16-32-21-8-4-3-5-9-21/h3-13,18-19H,14-17H2,1-2H3,(H2,29,30,31,35)
InChIKeyWSMFUEGCPFWSNJ-UHFFFAOYSA-N
XLogP6.46
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.51
LogP ≤ 56.46
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-4-(3-methylbutoxy)-N-[2-(2-phenoxyethoxy)phenyl]benzamide
CID 17130966
3-bromo-4-(3-methylbutoxy)-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17339613
3-bromo-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17097451
3-bromo-4-ethoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17074107
3-bromo-N-[[2-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17148476
N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131025
3-bromo-N-[2-(2-phenoxyethoxy)phenyl]-4-propan-2-yloxybenzamide
CID 17130977
3-bromo-4-(3-methylbutoxy)-N-[2-(3-phenylpropoxy)phenyl]benzamide
CID 17131491
3-bromo-4-methoxy-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123662
3-(3-methylbutoxy)-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17098310
3-bromo-N-[(5-chloro-2-methylphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17339735
3-bromo-4-(3-methylbutoxy)-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17235882

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-methylbutoxy)-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-(3-methylbutoxy)-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide (CID 17131089) is 3-bromo-4-(3-methylbutoxy)-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-(3-methylbutoxy)-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-(3-methylbutoxy)-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide is CC(C)CCOc1ccc(C(=O)NC(=S)Nc2ccccc2OCCOc2ccccc2)cc1Br.
What is the InChIKey of 3-bromo-4-(3-methylbutoxy)-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide?
The InChIKey is WSMFUEGCPFWSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN2O4S/c1-19(2)14-15-33-24-13-12-20(18-22(24)28)26(31)30-27(35)29-23-10-6-7-11-25(23)34-17-16-32-21-8-4-3-5-9-21/h3-13,18-19H,14-17H2,1-2H3,(H2,29,30,31,35).
What are the key properties of 3-bromo-4-(3-methylbutoxy)-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide?
3-bromo-4-(3-methylbutoxy)-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide has a molecular weight of 557.51 g/mol, XLogP of 6.46, 11 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-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17131089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).