3-bromo-4-methyl-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide

C17H15BrN4O5S — CID 4511323

IUPAC3-bromo-4-methyl-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc([N+](=O)[O-])cc2)cc1Br
InChIInChI=1S/C17H15BrN4O5S/c1-10-2-3-11(8-14(10)18)16(24)19-17(28)21-20-15(23)9-27-13-6-4-12(5-7-13)22(25)26/h2-8H,9H2,1H3,(H,20,23)(H2,19,21,24,28)
InChIKeyURKUCBDHPYFGCL-UHFFFAOYSA-N
MW467.30 g/mol
LogP2.38
Rot. Bonds5

About 3-bromo-4-methyl-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide

3-bromo-4-methyl-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide (PubChem CID 4511323) has the molecular formula C17H15BrN4O5S and a molecular weight of 467.30 g/mol. Its IUPAC name is 3-bromo-4-methyl-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-methyl-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide
PubChem CID4511323
Molecular FormulaC17H15BrN4O5S
Molecular Weight467.30 g/mol
Exact Mass465.99
IUPAC Name3-bromo-4-methyl-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc([N+](=O)[O-])cc2)cc1Br
InChIInChI=1S/C17H15BrN4O5S/c1-10-2-3-11(8-14(10)18)16(24)19-17(28)21-20-15(23)9-27-13-6-4-12(5-7-13)22(25)26/h2-8H,9H2,1H3,(H,20,23)(H2,19,21,24,28)
InChIKeyURKUCBDHPYFGCL-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

3-bromo-4-butoxy-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4956217
N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-nitrobenzamide
CID 3464004
N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4935987
4-nitro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3279473
3-bromo-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-methylbenzamide
CID 4506273
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide
CID 4509204
N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-4-nitrobenzamide
CID 4922520
3-bromo-4-methoxy-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4501966
3-bromo-4-tert-butyl-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 3401535
2-(4-methoxyphenoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3307651
3-bromo-4-(2-methoxyethoxy)-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 17356663
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide
CID 3466889

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-methyl-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide (CID 4511323) is 3-bromo-4-methyl-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-methyl-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-methyl-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide is Cc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc([N+](=O)[O-])cc2)cc1Br.
What is the InChIKey of 3-bromo-4-methyl-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide?
The InChIKey is URKUCBDHPYFGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4O5S/c1-10-2-3-11(8-14(10)18)16(24)19-17(28)21-20-15(23)9-27-13-6-4-12(5-7-13)22(25)26/h2-8H,9H2,1H3,(H,20,23)(H2,19,21,24,28).
What are the key properties of 3-bromo-4-methyl-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide?
3-bromo-4-methyl-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide 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 3-bromo-4-methyl-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 4511323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).