3-[(4-nitrobenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide

C22H15F3N4O4S — CID 26168227

IUPAC3-[(4-nitrobenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(NC(=S)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H15F3N4O4S/c23-22(24,25)15-4-2-6-17(12-15)26-20(31)14-3-1-5-16(11-14)27-21(34)28-19(30)13-7-9-18(10-8-13)29(32)33/h1-12H,(H,26,31)(H2,27,28,30,34)
InChIKeyMXWKPQDBYBMWFT-UHFFFAOYSA-N
MW488.45 g/mol
LogP4.99
Rot. Bonds5

About 3-[(4-nitrobenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide

3-[(4-nitrobenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 26168227) has the molecular formula C22H15F3N4O4S and a molecular weight of 488.45 g/mol. Its IUPAC name is 3-[(4-nitrobenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[(4-nitrobenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID26168227
Molecular FormulaC22H15F3N4O4S
Molecular Weight488.45 g/mol
Exact Mass488.08
IUPAC Name3-[(4-nitrobenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(NC(=S)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H15F3N4O4S/c23-22(24,25)15-4-2-6-17(12-15)26-20(31)14-3-1-5-16(11-14)27-21(34)28-19(30)13-7-9-18(10-8-13)29(32)33/h1-12H,(H,26,31)(H2,27,28,30,34)
InChIKeyMXWKPQDBYBMWFT-UHFFFAOYSA-N
XLogP4.99
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.45
LogP ≤ 54.99
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

N-[3-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide
CID 126231349
4-[(4-nitrobenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 1118911
3-[(4-bromobenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54791617
3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 767050
4-methyl-3-nitro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 18823000
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-nitrobenzamide
CID 17232449
4-fluoro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 1231329
3-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4504875
4-nitro-N-[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide
CID 26593345
3-[(4-nitrobenzoyl)amino]-N-(3-nitrophenyl)benzamide
CID 17259456
3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43878312
4-(phenylcarbamothioylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 28639160

Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitrobenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[(4-nitrobenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 26168227) is 3-[(4-nitrobenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[(4-nitrobenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[(4-nitrobenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide is O=C(NC(=S)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[(4-nitrobenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is MXWKPQDBYBMWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O4S/c23-22(24,25)15-4-2-6-17(12-15)26-20(31)14-3-1-5-16(11-14)27-21(34)28-19(30)13-7-9-18(10-8-13)29(32)33/h1-12H,(H,26,31)(H2,27,28,30,34).
What are the key properties of 3-[(4-nitrobenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[(4-nitrobenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 488.45 g/mol, XLogP of 4.99, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitrobenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 26168227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).