4-nitro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide

C22H18N4O5S — CID 3279473

IUPAC4-nitro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESO=C(COc1ccc(-c2ccccc2)cc1)NNC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H18N4O5S/c27-20(14-31-19-12-8-16(9-13-19)15-4-2-1-3-5-15)24-25-22(32)23-21(28)17-6-10-18(11-7-17)26(29)30/h1-13H,14H2,(H,24,27)(H2,23,25,28,32)
InChIKeyMCQOCZQGYBETPV-UHFFFAOYSA-N
MW450.48 g/mol
LogP2.98
Rot. Bonds6

About 4-nitro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide

4-nitro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide (PubChem CID 3279473) has the molecular formula C22H18N4O5S and a molecular weight of 450.48 g/mol. Its IUPAC name is 4-nitro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
PubChem CID3279473
Molecular FormulaC22H18N4O5S
Molecular Weight450.48 g/mol
Exact Mass450.10
IUPAC Name4-nitro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESO=C(COc1ccc(-c2ccccc2)cc1)NNC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H18N4O5S/c27-20(14-31-19-12-8-16(9-13-19)15-4-2-1-3-5-15)24-25-22(32)23-21(28)17-6-10-18(11-7-17)26(29)30/h1-13H,14H2,(H,24,27)(H2,23,25,28,32)
InChIKeyMCQOCZQGYBETPV-UHFFFAOYSA-N
XLogP2.98
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 52.98
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-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3277332
4-ethoxy-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4949266
N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4935987
4-nitro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4933344
3-bromo-4-methyl-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4511323
4-butan-2-yloxy-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17141755
2-(4-methoxyphenoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3307651
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide
CID 4509204
2-(4-nitrophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide
CID 4508872
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide
CID 5090258
methyl 3-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioylcarbamoyl]benzoate
CID 17175818
4-ethoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 4949130

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The IUPAC name of 4-nitro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide (CID 3279473) is 4-nitro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 4-nitro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 4-nitro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide is O=C(COc1ccc(-c2ccccc2)cc1)NNC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The InChIKey is MCQOCZQGYBETPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O5S/c27-20(14-31-19-12-8-16(9-13-19)15-4-2-1-3-5-15)24-25-22(32)23-21(28)17-6-10-18(11-7-17)26(29)30/h1-13H,14H2,(H,24,27)(H2,23,25,28,32).
What are the key properties of 4-nitro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide?
4-nitro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide has a molecular weight of 450.48 g/mol, XLogP of 2.98, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 3279473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).