5-bromo-2-(2-methylpropoxy)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide

C25H24BrN3O3S — CID 17051291

IUPAC5-bromo-2-(2-methylpropoxy)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
SMILESCC(C)COc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H24BrN3O3S/c1-16(2)15-32-22-13-12-20(26)14-21(22)24(31)27-25(33)29-28-23(30)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-14,16H,15H2,1-2H3,(H,28,30)(H2,27,29,31,33)
InChIKeyBDRQHCKZXNHBFM-UHFFFAOYSA-N
MW526.46 g/mol
LogP5.10
Rot. Bonds6

About 5-bromo-2-(2-methylpropoxy)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide

5-bromo-2-(2-methylpropoxy)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide (PubChem CID 17051291) has the molecular formula C25H24BrN3O3S and a molecular weight of 526.46 g/mol. Its IUPAC name is 5-bromo-2-(2-methylpropoxy)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-(2-methylpropoxy)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
PubChem CID17051291
Molecular FormulaC25H24BrN3O3S
Molecular Weight526.46 g/mol
Exact Mass525.07
IUPAC Name5-bromo-2-(2-methylpropoxy)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
SMILESCC(C)COc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H24BrN3O3S/c1-16(2)15-32-22-13-12-20(26)14-21(22)24(31)27-25(33)29-28-23(30)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-14,16H,15H2,1-2H3,(H,28,30)(H2,27,29,31,33)
InChIKeyBDRQHCKZXNHBFM-UHFFFAOYSA-N
XLogP5.10
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.46
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-butoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 17350556
5-bromo-2-methoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 17094619
5-bromo-N-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051325
5-bromo-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051307
5-bromo-2-(3-methylbutoxy)-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide
CID 17351237
5-bromo-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-2-propoxybenzamide
CID 17352443
5-bromo-2-(2-methylpropoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 17051292
N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-phenylbenzamide
CID 4930224
5-bromo-N-(methylcarbamothioyl)-2-(2-methylpropoxy)benzamide
CID 17051257
5-bromo-2-(3-methylbutoxy)-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17351221
5-bromo-2-(2-methoxyethoxy)-N'-(4-phenylbenzoyl)benzohydrazide
CID 17357345
5-bromo-N-[[(4-methoxybenzoyl)amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351166

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-methylpropoxy)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-(2-methylpropoxy)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide (CID 17051291) is 5-bromo-2-(2-methylpropoxy)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-(2-methylpropoxy)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-(2-methylpropoxy)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide is CC(C)COc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 5-bromo-2-(2-methylpropoxy)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is BDRQHCKZXNHBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN3O3S/c1-16(2)15-32-22-13-12-20(26)14-21(22)24(31)27-25(33)29-28-23(30)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-14,16H,15H2,1-2H3,(H,28,30)(H2,27,29,31,33).
What are the key properties of 5-bromo-2-(2-methylpropoxy)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide?
5-bromo-2-(2-methylpropoxy)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide has a molecular weight of 526.46 g/mol, XLogP of 5.10, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-methylpropoxy)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 17051291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).