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

C27H27BrN4O4S — CID 17051325

IUPAC5-bromo-N-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2cc(Br)ccc2OCC(C)C)cc1
InChIInChI=1S/C27H27BrN4O4S/c1-16(2)15-36-23-13-10-19(28)14-22(23)26(35)30-27(37)32-31-24(33)18-8-11-20(12-9-18)29-25(34)21-7-5-4-6-17(21)3/h4-14,16H,15H2,1-3H3,(H,29,34)(H,31,33)(H2,30,32,35,37)
InChIKeyVHXYGNUIIVBQTC-UHFFFAOYSA-N
MW583.51 g/mol
LogP4.99
Rot. Bonds7

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

5-bromo-N-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide (PubChem CID 17051325) has the molecular formula C27H27BrN4O4S and a molecular weight of 583.51 g/mol. Its IUPAC name is 5-bromo-N-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide
PubChem CID17051325
Molecular FormulaC27H27BrN4O4S
Molecular Weight583.51 g/mol
Exact Mass582.09
IUPAC Name5-bromo-N-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2cc(Br)ccc2OCC(C)C)cc1
InChIInChI=1S/C27H27BrN4O4S/c1-16(2)15-36-23-13-10-19(28)14-22(23)26(35)30-27(37)32-31-24(33)18-8-11-20(12-9-18)29-25(34)21-7-5-4-6-17(21)3/h4-14,16H,15H2,1-3H3,(H,29,34)(H,31,33)(H2,30,32,35,37)
InChIKeyVHXYGNUIIVBQTC-UHFFFAOYSA-N
XLogP4.99
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.51
LogP ≤ 54.99
H-Bond Donors ≤ 54
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-(2-methylpropoxy)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 17051291
5-bromo-N-[[(2-methylbenzoyl)amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351164
N-[4-[[[5-bromo-2-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]-2-methylbenzamide
CID 17357383
5-bromo-N-[[4-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17251819
N-[4-[[[5-bromo-2-(2-methylpropoxy)benzoyl]amino]carbamoyl]phenyl]acetamide
CID 17050985
5-bromo-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351189
5-bromo-N-[(4-carbamoylphenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051104
ethyl 4-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
CID 17051120
5-bromo-2-(2-methylpropoxy)-N-[4-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 26157667
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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide?
The IUPAC name of 5-bromo-N-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide (CID 17051325) is 5-bromo-N-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide?
The canonical SMILES for 5-bromo-N-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide is Cc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2cc(Br)ccc2OCC(C)C)cc1.
What is the InChIKey of 5-bromo-N-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide?
The InChIKey is VHXYGNUIIVBQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrN4O4S/c1-16(2)15-36-23-13-10-19(28)14-22(23)26(35)30-27(37)32-31-24(33)18-8-11-20(12-9-18)29-25(34)21-7-5-4-6-17(21)3/h4-14,16H,15H2,1-3H3,(H,29,34)(H,31,33)(H2,30,32,35,37).
What are the key properties of 5-bromo-N-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide?
5-bromo-N-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide has a molecular weight of 583.51 g/mol, XLogP of 4.99, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide is sourced from PubChem (CID 17051325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).