5-bromo-2-(3-methylbutoxy)-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide

C27H28BrN3O4S — CID 17351221

IUPAC5-bromo-2-(3-methylbutoxy)-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESCC(C)CCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H28BrN3O4S/c1-18(2)14-15-34-24-13-10-21(28)16-23(24)26(33)29-27(36)31-30-25(32)17-35-22-11-8-20(9-12-22)19-6-4-3-5-7-19/h3-13,16,18H,14-15,17H2,1-2H3,(H,30,32)(H2,29,31,33,36)
InChIKeyLJSXSQUYGUBABL-UHFFFAOYSA-N
MW570.51 g/mol
LogP5.26
Rot. Bonds9

About 5-bromo-2-(3-methylbutoxy)-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide

5-bromo-2-(3-methylbutoxy)-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide (PubChem CID 17351221) has the molecular formula C27H28BrN3O4S and a molecular weight of 570.51 g/mol. Its IUPAC name is 5-bromo-2-(3-methylbutoxy)-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-(3-methylbutoxy)-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
PubChem CID17351221
Molecular FormulaC27H28BrN3O4S
Molecular Weight570.51 g/mol
Exact Mass569.10
IUPAC Name5-bromo-2-(3-methylbutoxy)-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESCC(C)CCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H28BrN3O4S/c1-18(2)14-15-34-24-13-10-21(28)16-23(24)26(33)29-27(36)31-30-25(32)17-35-22-11-8-20(9-12-22)19-6-4-3-5-7-19/h3-13,16,18H,14-15,17H2,1-2H3,(H,30,32)(H2,29,31,33,36)
InChIKeyLJSXSQUYGUBABL-UHFFFAOYSA-N
XLogP5.26
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.51
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(3-methylbutoxy)-N'-[2-(4-phenylphenoxy)acetyl]benzohydrazide
CID 17350916
5-bromo-2-(3-methylbutoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17351198
5-bromo-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351158
5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357698
5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17046823
5-bromo-2-(2-methoxyethoxy)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17357658
N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944814
5-bromo-2-(3-methylbutoxy)-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide
CID 17351237
5-bromo-N-[[(2-methylbenzoyl)amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351164
5-bromo-2-butoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 17350631
5-bromo-N-[[(4-methoxybenzoyl)amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351166
5-bromo-N-[(3-ethoxypropanoylamino)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17358076

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-methylbutoxy)-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-(3-methylbutoxy)-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide (CID 17351221) is 5-bromo-2-(3-methylbutoxy)-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-(3-methylbutoxy)-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-(3-methylbutoxy)-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide is CC(C)CCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 5-bromo-2-(3-methylbutoxy)-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The InChIKey is LJSXSQUYGUBABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN3O4S/c1-18(2)14-15-34-24-13-10-21(28)16-23(24)26(33)29-27(36)31-30-25(32)17-35-22-11-8-20(9-12-22)19-6-4-3-5-7-19/h3-13,16,18H,14-15,17H2,1-2H3,(H,30,32)(H2,29,31,33,36).
What are the key properties of 5-bromo-2-(3-methylbutoxy)-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide?
5-bromo-2-(3-methylbutoxy)-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide has a molecular weight of 570.51 g/mol, XLogP of 5.26, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-methylbutoxy)-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 17351221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).