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

C22H18N4O4S — CID 17251724

IUPAC2-methyl-N-[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]benzamide
SMILESCc1ccccc1C(=O)Nc1ccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H18N4O4S/c1-14-5-2-3-8-19(14)21(28)23-16-9-11-17(12-10-16)24-22(31)25-20(27)15-6-4-7-18(13-15)26(29)30/h2-13H,1H3,(H,23,28)(H2,24,25,27,31)
InChIKeyMCGYXPNMQIMTBN-UHFFFAOYSA-N
MW434.48 g/mol
LogP4.28
Rot. Bonds5

About 2-methyl-N-[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]benzamide

2-methyl-N-[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]benzamide (PubChem CID 17251724) has the molecular formula C22H18N4O4S and a molecular weight of 434.48 g/mol. Its IUPAC name is 2-methyl-N-[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]benzamide
PubChem CID17251724
Molecular FormulaC22H18N4O4S
Molecular Weight434.48 g/mol
Exact Mass434.10
IUPAC Name2-methyl-N-[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]benzamide
SMILESCc1ccccc1C(=O)Nc1ccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H18N4O4S/c1-14-5-2-3-8-19(14)21(28)23-16-9-11-17(12-10-16)24-22(31)25-20(27)15-6-4-7-18(13-15)26(29)30/h2-13H,1H3,(H,23,28)(H2,24,25,27,31)
InChIKeyMCGYXPNMQIMTBN-UHFFFAOYSA-N
XLogP4.28
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 54.28
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-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide
CID 15530441
N-[(2,3-dimethylphenyl)carbamothioyl]-3-nitrobenzamide
CID 4023124
N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-2-methylbenzamide
CID 4629267
2,3-dimethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 90205312
N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-nitrobenzamide
CID 4628963
3-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4504875
2-chloro-5-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4506896
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-nitrobenzamide
CID 17232449
N-[4-[(4-bromobenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide
CID 54791811
N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-nitrobenzamide
CID 46760674
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-nitrobenzamide
CID 17160708
N-(3,4-dimethylphenyl)-2-[(3-nitrobenzoyl)amino]benzamide
CID 4944387

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]benzamide?
The IUPAC name of 2-methyl-N-[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]benzamide (CID 17251724) is 2-methyl-N-[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]benzamide.
What is the SMILES notation for 2-methyl-N-[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]benzamide?
The canonical SMILES for 2-methyl-N-[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]benzamide is Cc1ccccc1C(=O)Nc1ccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-methyl-N-[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]benzamide?
The InChIKey is MCGYXPNMQIMTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4S/c1-14-5-2-3-8-19(14)21(28)23-16-9-11-17(12-10-16)24-22(31)25-20(27)15-6-4-7-18(13-15)26(29)30/h2-13H,1H3,(H,23,28)(H2,24,25,27,31).
What are the key properties of 2-methyl-N-[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]benzamide?
2-methyl-N-[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]benzamide has a molecular weight of 434.48 g/mol, XLogP of 4.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]benzamide is sourced from PubChem (CID 17251724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).