3-nitro-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide

C23H20N4O4S — CID 17223130

IUPAC3-nitro-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
SMILESO=C(CCc1ccccc1)Nc1cccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C23H20N4O4S/c28-21(13-12-16-6-2-1-3-7-16)24-18-9-5-10-19(15-18)25-23(32)26-22(29)17-8-4-11-20(14-17)27(30)31/h1-11,14-15H,12-13H2,(H,24,28)(H2,25,26,29,32)
InChIKeyXLGWVCLHJRZGTI-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.29
Rot. Bonds7

About 3-nitro-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide

3-nitro-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide (PubChem CID 17223130) has the molecular formula C23H20N4O4S and a molecular weight of 448.50 g/mol. Its IUPAC name is 3-nitro-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
PubChem CID17223130
Molecular FormulaC23H20N4O4S
Molecular Weight448.50 g/mol
Exact Mass448.12
IUPAC Name3-nitro-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
SMILESO=C(CCc1ccccc1)Nc1cccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C23H20N4O4S/c28-21(13-12-16-6-2-1-3-7-16)24-18-9-5-10-19(15-18)25-23(32)26-22(29)17-8-4-11-20(14-17)27(30)31/h1-11,14-15H,12-13H2,(H,24,28)(H2,25,26,29,32)
InChIKeyXLGWVCLHJRZGTI-UHFFFAOYSA-N
XLogP4.29
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3,5-dinitro-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17233673
3-chloro-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17223177
3-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4504875
N-[[(3-nitrobenzoyl)amino]carbamothioyl]-3-phenylpropanamide
CID 3555564
3-phenyl-N-[3-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide
CID 17223129
3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide
CID 15530441
N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-nitrobenzamide
CID 46760674
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-nitrobenzamide
CID 17232449
3-[(3-nitrobenzoyl)carbamothioylamino]-N-propylbenzamide
CID 17223003
2-chloro-5-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4506896
4-ethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 17099908
N-(3-methoxypropyl)-3-[(3-nitrobenzoyl)carbamothioylamino]benzamide
CID 26160705

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-nitro-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide (CID 17223130) is 3-nitro-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-nitro-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-nitro-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide is O=C(CCc1ccccc1)Nc1cccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-nitro-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide?
The InChIKey is XLGWVCLHJRZGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4S/c28-21(13-12-16-6-2-1-3-7-16)24-18-9-5-10-19(15-18)25-23(32)26-22(29)17-8-4-11-20(14-17)27(30)31/h1-11,14-15H,12-13H2,(H,24,28)(H2,25,26,29,32).
What are the key properties of 3-nitro-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide?
3-nitro-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide has a molecular weight of 448.50 g/mol, XLogP of 4.29, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17223130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).