5-bromo-2-(3-methylbutoxy)-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide

C24H30BrN3O4S — CID 17351237

IUPAC5-bromo-2-(3-methylbutoxy)-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide
SMILESCC(C)CCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1ccc(OCC(C)C)cc1
InChIInChI=1S/C24H30BrN3O4S/c1-15(2)11-12-31-21-10-7-18(25)13-20(21)23(30)26-24(33)28-27-22(29)17-5-8-19(9-6-17)32-14-16(3)4/h5-10,13,15-16H,11-12,14H2,1-4H3,(H,27,29)(H2,26,28,30,33)
InChIKeyAMRAPZYXQZISRX-UHFFFAOYSA-N
MW536.49 g/mol
LogP4.86
Rot. Bonds9

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

5-bromo-2-(3-methylbutoxy)-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide (PubChem CID 17351237) has the molecular formula C24H30BrN3O4S and a molecular weight of 536.49 g/mol. Its IUPAC name is 5-bromo-2-(3-methylbutoxy)-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-(3-methylbutoxy)-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide
PubChem CID17351237
Molecular FormulaC24H30BrN3O4S
Molecular Weight536.49 g/mol
Exact Mass535.11
IUPAC Name5-bromo-2-(3-methylbutoxy)-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide
SMILESCC(C)CCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1ccc(OCC(C)C)cc1
InChIInChI=1S/C24H30BrN3O4S/c1-15(2)11-12-31-21-10-7-18(25)13-20(21)23(30)26-24(33)28-27-22(29)17-5-8-19(9-6-17)32-14-16(3)4/h5-10,13,15-16H,11-12,14H2,1-4H3,(H,27,29)(H2,26,28,30,33)
InChIKeyAMRAPZYXQZISRX-UHFFFAOYSA-N
XLogP4.86
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.49
LogP ≤ 54.86
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-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-2-propoxybenzamide
CID 17352443
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-2-(3-methylbutoxy)-N'-[4-(2-methylpropoxy)benzoyl]benzohydrazide
CID 17350932
5-bromo-N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351193
5-bromo-2-(2-methylpropoxy)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 17051291
5-bromo-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351189
5-bromo-N-[[(2-methylbenzoyl)amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351164
5-bromo-2-(3-methylbutoxy)-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17351221
5-bromo-2-(3-methylbutoxy)-N-(propan-2-ylcarbamothioyl)benzamide
CID 17351056
5-bromo-2-(3-methylbutoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17351198
propyl 4-[2-[2-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 17051365

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-methylbutoxy)-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-(3-methylbutoxy)-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide (CID 17351237) is 5-bromo-2-(3-methylbutoxy)-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-(3-methylbutoxy)-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-(3-methylbutoxy)-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide is CC(C)CCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1ccc(OCC(C)C)cc1.
What is the InChIKey of 5-bromo-2-(3-methylbutoxy)-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide?
The InChIKey is AMRAPZYXQZISRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN3O4S/c1-15(2)11-12-31-21-10-7-18(25)13-20(21)23(30)26-24(33)28-27-22(29)17-5-8-19(9-6-17)32-14-16(3)4/h5-10,13,15-16H,11-12,14H2,1-4H3,(H,27,29)(H2,26,28,30,33).
What are the key properties of 5-bromo-2-(3-methylbutoxy)-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide?
5-bromo-2-(3-methylbutoxy)-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide has a molecular weight of 536.49 g/mol, XLogP of 4.86, 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-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 17351237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).