N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-nitrobenzamide

C17H15BrN4O5S — CID 3464004

IUPACN-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-nitrobenzamide
SMILESCc1cc(Br)ccc1OCC(=O)NNC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15BrN4O5S/c1-10-8-12(18)4-7-14(10)27-9-15(23)20-21-17(28)19-16(24)11-2-5-13(6-3-11)22(25)26/h2-8H,9H2,1H3,(H,20,23)(H2,19,21,24,28)
InChIKeyLOVXZLVHXOANKQ-UHFFFAOYSA-N
MW467.30 g/mol
LogP2.38
Rot. Bonds5

About N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-nitrobenzamide

N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-nitrobenzamide (PubChem CID 3464004) has the molecular formula C17H15BrN4O5S and a molecular weight of 467.30 g/mol. Its IUPAC name is N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-nitrobenzamide
PubChem CID3464004
Molecular FormulaC17H15BrN4O5S
Molecular Weight467.30 g/mol
Exact Mass465.99
IUPAC NameN-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-nitrobenzamide
SMILESCc1cc(Br)ccc1OCC(=O)NNC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15BrN4O5S/c1-10-8-12(18)4-7-14(10)27-9-15(23)20-21-17(28)19-16(24)11-2-5-13(6-3-11)22(25)26/h2-8H,9H2,1H3,(H,20,23)(H2,19,21,24,28)
InChIKeyLOVXZLVHXOANKQ-UHFFFAOYSA-N
XLogP2.38
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.30
LogP ≤ 52.38
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

N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-fluorobenzamide
CID 5088862
N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-4-nitrobenzamide
CID 4922520
2-(4-bromo-2-methylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide
CID 5208698
3-bromo-4-methyl-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4511323
5-bromo-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-ethoxybenzamide
CID 17353395
N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide
CID 3341760
5-bromo-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357717
3-bromo-4-butoxy-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4956217
N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide
CID 3466886
5-bromo-2-(3-methylbutoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17351198
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide
CID 17343985
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide
CID 4509204

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-nitrobenzamide?
The IUPAC name of N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-nitrobenzamide (CID 3464004) is N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-nitrobenzamide.
What is the SMILES notation for N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-nitrobenzamide?
The canonical SMILES for N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-nitrobenzamide is Cc1cc(Br)ccc1OCC(=O)NNC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-nitrobenzamide?
The InChIKey is LOVXZLVHXOANKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4O5S/c1-10-8-12(18)4-7-14(10)27-9-15(23)20-21-17(28)19-16(24)11-2-5-13(6-3-11)22(25)26/h2-8H,9H2,1H3,(H,20,23)(H2,19,21,24,28).
What are the key properties of N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-nitrobenzamide?
N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-nitrobenzamide has a molecular weight of 467.30 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-nitrobenzamide is sourced from PubChem (CID 3464004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).