4-bromo-N-[[(4-nitrobenzoyl)amino]carbamothioyl]benzamide

C15H11BrN4O4S — CID 3132901

IUPAC4-bromo-N-[[(4-nitrobenzoyl)amino]carbamothioyl]benzamide
SMILESO=C(NNC(=S)NC(=O)c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H11BrN4O4S/c16-11-5-1-9(2-6-11)13(21)17-15(25)19-18-14(22)10-3-7-12(8-4-10)20(23)24/h1-8H,(H,18,22)(H2,17,19,21,25)
InChIKeyUTUUZTXIZIQQAD-UHFFFAOYSA-N
MW423.25 g/mol
LogP2.31
Rot. Bonds3

About 4-bromo-N-[[(4-nitrobenzoyl)amino]carbamothioyl]benzamide

4-bromo-N-[[(4-nitrobenzoyl)amino]carbamothioyl]benzamide (PubChem CID 3132901) has the molecular formula C15H11BrN4O4S and a molecular weight of 423.25 g/mol. Its IUPAC name is 4-bromo-N-[[(4-nitrobenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[[(4-nitrobenzoyl)amino]carbamothioyl]benzamide
PubChem CID3132901
Molecular FormulaC15H11BrN4O4S
Molecular Weight423.25 g/mol
Exact Mass421.97
IUPAC Name4-bromo-N-[[(4-nitrobenzoyl)amino]carbamothioyl]benzamide
SMILESO=C(NNC(=S)NC(=O)c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H11BrN4O4S/c16-11-5-1-9(2-6-11)13(21)17-15(25)19-18-14(22)10-3-7-12(8-4-10)20(23)24/h1-8H,(H,18,22)(H2,17,19,21,25)
InChIKeyUTUUZTXIZIQQAD-UHFFFAOYSA-N
XLogP2.31
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.25
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[(4-nitrobenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of 4-bromo-N-[[(4-nitrobenzoyl)amino]carbamothioyl]benzamide (CID 3132901) is 4-bromo-N-[[(4-nitrobenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 4-bromo-N-[[(4-nitrobenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 4-bromo-N-[[(4-nitrobenzoyl)amino]carbamothioyl]benzamide is O=C(NNC(=S)NC(=O)c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-bromo-N-[[(4-nitrobenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is UTUUZTXIZIQQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN4O4S/c16-11-5-1-9(2-6-11)13(21)17-15(25)19-18-14(22)10-3-7-12(8-4-10)20(23)24/h1-8H,(H,18,22)(H2,17,19,21,25).
What are the key properties of 4-bromo-N-[[(4-nitrobenzoyl)amino]carbamothioyl]benzamide?
4-bromo-N-[[(4-nitrobenzoyl)amino]carbamothioyl]benzamide has a molecular weight of 423.25 g/mol, XLogP of 2.31, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[(4-nitrobenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 3132901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).