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

C21H23BrN4O6S — CID 17351198

IUPAC5-bromo-2-(3-methylbutoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESCC(C)CCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H23BrN4O6S/c1-13(2)9-10-31-18-8-3-14(22)11-17(18)20(28)23-21(33)25-24-19(27)12-32-16-6-4-15(5-7-16)26(29)30/h3-8,11,13H,9-10,12H2,1-2H3,(H,24,27)(H2,23,25,28,33)
InChIKeyLLZICDZIQSFZCX-UHFFFAOYSA-N
MW539.41 g/mol
LogP3.50
Rot. Bonds9

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

5-bromo-2-(3-methylbutoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide (PubChem CID 17351198) has the molecular formula C21H23BrN4O6S and a molecular weight of 539.41 g/mol. Its IUPAC name is 5-bromo-2-(3-methylbutoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-(3-methylbutoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide
PubChem CID17351198
Molecular FormulaC21H23BrN4O6S
Molecular Weight539.41 g/mol
Exact Mass538.05
IUPAC Name5-bromo-2-(3-methylbutoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESCC(C)CCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H23BrN4O6S/c1-13(2)9-10-31-18-8-3-14(22)11-17(18)20(28)23-21(33)25-24-19(27)12-32-16-6-4-15(5-7-16)26(29)30/h3-8,11,13H,9-10,12H2,1-2H3,(H,24,27)(H2,23,25,28,33)
InChIKeyLLZICDZIQSFZCX-UHFFFAOYSA-N
XLogP3.50
TPSA131.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.41
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'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]amino]carbamothioyl]benzamide
CID 17351221
5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357698
5-bromo-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351158
5-bromo-2-(2-methoxyethoxy)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17357658
5-bromo-N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17350998
5-bromo-2-(3-methylbutoxy)-N-[(2-methyl-4-nitrophenyl)carbamothioyl]benzamide
CID 17350992
5-bromo-2-(3-methylbutoxy)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide
CID 17350986
5-bromo-2-(3-methylbutoxy)-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide
CID 17351237
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
5-bromo-2-(3-methylbutoxy)-N'-[2-(4-propan-2-ylphenoxy)acetyl]benzohydrazide
CID 17350845

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-methylbutoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-(3-methylbutoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide (CID 17351198) is 5-bromo-2-(3-methylbutoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-(3-methylbutoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-(3-methylbutoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide is CC(C)CCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-bromo-2-(3-methylbutoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide?
The InChIKey is LLZICDZIQSFZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O6S/c1-13(2)9-10-31-18-8-3-14(22)11-17(18)20(28)23-21(33)25-24-19(27)12-32-16-6-4-15(5-7-16)26(29)30/h3-8,11,13H,9-10,12H2,1-2H3,(H,24,27)(H2,23,25,28,33).
What are the key properties of 5-bromo-2-(3-methylbutoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide?
5-bromo-2-(3-methylbutoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide has a molecular weight of 539.41 g/mol, XLogP of 3.50, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-methylbutoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 17351198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).