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

C19H19BrN4O5S — CID 17051292

IUPAC5-bromo-2-(2-methylpropoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide
SMILESCC(C)COc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H19BrN4O5S/c1-11(2)10-29-16-8-7-12(20)9-14(16)17(25)21-19(30)23-22-18(26)13-5-3-4-6-15(13)24(27)28/h3-9,11H,10H2,1-2H3,(H,22,26)(H2,21,23,25,30)
InChIKeyIJDKHYPRPYHZAB-UHFFFAOYSA-N
MW495.36 g/mol
LogP3.34
Rot. Bonds6

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

5-bromo-2-(2-methylpropoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide (PubChem CID 17051292) has the molecular formula C19H19BrN4O5S and a molecular weight of 495.36 g/mol. Its IUPAC name is 5-bromo-2-(2-methylpropoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-(2-methylpropoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide
PubChem CID17051292
Molecular FormulaC19H19BrN4O5S
Molecular Weight495.36 g/mol
Exact Mass494.03
IUPAC Name5-bromo-2-(2-methylpropoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide
SMILESCC(C)COc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H19BrN4O5S/c1-11(2)10-29-16-8-7-12(20)9-14(16)17(25)21-19(30)23-22-18(26)13-5-3-4-6-15(13)24(27)28/h3-9,11H,10H2,1-2H3,(H,22,26)(H2,21,23,25,30)
InChIKeyIJDKHYPRPYHZAB-UHFFFAOYSA-N
XLogP3.34
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.36
LogP ≤ 53.34
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-(2-methylpropoxy)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 17051291
5-bromo-N'-(2-nitrobenzoyl)-2-propoxybenzohydrazide
CID 17351738
5-bromo-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051307
5-bromo-N-[(4-methyl-3-nitrophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051240
5-bromo-N-(methylcarbamothioyl)-2-(2-methylpropoxy)benzamide
CID 17051257
5-bromo-N-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051325
5-bromo-N-[[(2-methylbenzoyl)amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351164
2-(2-methylpropoxy)-N-[[(4-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 4946165
N-[[(2-nitrobenzoyl)amino]carbamothioyl]-2-pentoxybenzamide
CID 4947300
2-nitro-N-[[(2-nitrobenzoyl)carbamothioylamino]carbamothioyl]benzamide
CID 11981700
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-nitrobenzamide
CID 3138382
5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051377

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-methylpropoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-(2-methylpropoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide (CID 17051292) is 5-bromo-2-(2-methylpropoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-(2-methylpropoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-(2-methylpropoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide is CC(C)COc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-2-(2-methylpropoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is IJDKHYPRPYHZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O5S/c1-11(2)10-29-16-8-7-12(20)9-14(16)17(25)21-19(30)23-22-18(26)13-5-3-4-6-15(13)24(27)28/h3-9,11H,10H2,1-2H3,(H,22,26)(H2,21,23,25,30).
What are the key properties of 5-bromo-2-(2-methylpropoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide?
5-bromo-2-(2-methylpropoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide has a molecular weight of 495.36 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-methylpropoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 17051292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).