4-nitro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide

C22H18N4O5S — CID 4933344

IUPAC4-nitro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
SMILESO=C(NNC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H18N4O5S/c27-20(16-6-10-18(11-7-16)26(29)30)23-22(32)25-24-21(28)17-8-12-19(13-9-17)31-14-15-4-2-1-3-5-15/h1-13H,14H2,(H,24,28)(H2,23,25,27,32)
InChIKeyVDVHJXFMPCKGJC-UHFFFAOYSA-N
MW450.48 g/mol
LogP3.12
Rot. Bonds6

About 4-nitro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide

4-nitro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide (PubChem CID 4933344) has the molecular formula C22H18N4O5S and a molecular weight of 450.48 g/mol. Its IUPAC name is 4-nitro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
PubChem CID4933344
Molecular FormulaC22H18N4O5S
Molecular Weight450.48 g/mol
Exact Mass450.10
IUPAC Name4-nitro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
SMILESO=C(NNC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H18N4O5S/c27-20(16-6-10-18(11-7-16)26(29)30)23-22(32)25-24-21(28)17-8-12-19(13-9-17)31-14-15-4-2-1-3-5-15/h1-13H,14H2,(H,24,28)(H2,23,25,27,32)
InChIKeyVDVHJXFMPCKGJC-UHFFFAOYSA-N
XLogP3.12
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 ≤ 53.12
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

4-fluoro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4933343
4-nitro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3279473
(E)-3-(3-nitrophenyl)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 17176458
4-pentoxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4936070
N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-4-nitrobenzamide
CID 5089043
1-methyl-3-[(4-phenylmethoxybenzoyl)amino]thiourea
CID 146584158
4-butan-2-yloxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17141775
2-methyl-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]propanamide
CID 4933372
4-phenylmethoxy-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide
CID 3322125
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
3-(2-phenylethoxy)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17134886
N-[(2-methyl-3-nitrophenyl)carbamothioyl]-4-phenylmethoxybenzamide
CID 22777618

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of 4-nitro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide (CID 4933344) is 4-nitro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 4-nitro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 4-nitro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide is O=C(NNC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 4-nitro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is VDVHJXFMPCKGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O5S/c27-20(16-6-10-18(11-7-16)26(29)30)23-22(32)25-24-21(28)17-8-12-19(13-9-17)31-14-15-4-2-1-3-5-15/h1-13H,14H2,(H,24,28)(H2,23,25,27,32).
What are the key properties of 4-nitro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide?
4-nitro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide has a molecular weight of 450.48 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 4933344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).