5-bromo-2-methoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide

C16H13BrN4O5S — CID 17094668

IUPAC5-bromo-2-methoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
SMILESCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13BrN4O5S/c1-26-13-6-5-10(17)8-12(13)15(23)18-16(27)20-19-14(22)9-3-2-4-11(7-9)21(24)25/h2-8H,1H3,(H,19,22)(H2,18,20,23,27)
InChIKeyBYAXMFFQAIHPAA-UHFFFAOYSA-N
MW453.27 g/mol
LogP2.32
Rot. Bonds4

About 5-bromo-2-methoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide

5-bromo-2-methoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide (PubChem CID 17094668) has the molecular formula C16H13BrN4O5S and a molecular weight of 453.27 g/mol. Its IUPAC name is 5-bromo-2-methoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-methoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
PubChem CID17094668
Molecular FormulaC16H13BrN4O5S
Molecular Weight453.27 g/mol
Exact Mass451.98
IUPAC Name5-bromo-2-methoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
SMILESCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13BrN4O5S/c1-26-13-6-5-10(17)8-12(13)15(23)18-16(27)20-19-14(22)9-3-2-4-11(7-9)21(24)25/h2-8H,1H3,(H,19,22)(H2,18,20,23,27)
InChIKeyBYAXMFFQAIHPAA-UHFFFAOYSA-N
XLogP2.32
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.27
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-butoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 17350607
3-bromo-4-methoxy-N'-(3-nitrobenzoyl)benzohydrazide
CID 4654337
5-bromo-2-methoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide
CID 2898800
5-bromo-2-methoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 17094619
N-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide
CID 3548289
3-bromo-N-[[(3-nitrobenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17356111
2-ethoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 4927104
2-(2-bromo-4-methylphenoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide
CID 4503735
5-bromo-2-fluoro-N'-(3-nitrobenzoyl)benzohydrazide
CID 9333738
3,5-dichloro-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 17133971
5-bromo-2-methoxy-N-(methylcarbamothioyl)benzamide
CID 17094573
3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 1326744

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-methoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide (CID 17094668) is 5-bromo-2-methoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-methoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-methoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide is COc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-bromo-2-methoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is BYAXMFFQAIHPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN4O5S/c1-26-13-6-5-10(17)8-12(13)15(23)18-16(27)20-19-14(22)9-3-2-4-11(7-9)21(24)25/h2-8H,1H3,(H,19,22)(H2,18,20,23,27).
What are the key properties of 5-bromo-2-methoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide?
5-bromo-2-methoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide has a molecular weight of 453.27 g/mol, XLogP of 2.32, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 17094668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).