N-benzyl-2-[(2-nitrobenzoyl)carbamothioylamino]benzamide

C22H18N4O4S — CID 4930570

IUPACN-benzyl-2-[(2-nitrobenzoyl)carbamothioylamino]benzamide
SMILESO=C(NCc1ccccc1)c1ccccc1NC(=S)NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H18N4O4S/c27-20(23-14-15-8-2-1-3-9-15)16-10-4-6-12-18(16)24-22(31)25-21(28)17-11-5-7-13-19(17)26(29)30/h1-13H,14H2,(H,23,27)(H2,24,25,28,31)
InChIKeyNHOWTVMXBOFKNP-UHFFFAOYSA-N
MW434.48 g/mol
LogP3.65
Rot. Bonds6

About N-benzyl-2-[(2-nitrobenzoyl)carbamothioylamino]benzamide

N-benzyl-2-[(2-nitrobenzoyl)carbamothioylamino]benzamide (PubChem CID 4930570) has the molecular formula C22H18N4O4S and a molecular weight of 434.48 g/mol. Its IUPAC name is N-benzyl-2-[(2-nitrobenzoyl)carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-benzyl-2-[(2-nitrobenzoyl)carbamothioylamino]benzamide
PubChem CID4930570
Molecular FormulaC22H18N4O4S
Molecular Weight434.48 g/mol
Exact Mass434.10
IUPAC NameN-benzyl-2-[(2-nitrobenzoyl)carbamothioylamino]benzamide
SMILESO=C(NCc1ccccc1)c1ccccc1NC(=S)NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H18N4O4S/c27-20(23-14-15-8-2-1-3-9-15)16-10-4-6-12-18(16)24-22(31)25-21(28)17-11-5-7-13-19(17)26(29)30/h1-13H,14H2,(H,23,27)(H2,24,25,28,31)
InChIKeyNHOWTVMXBOFKNP-UHFFFAOYSA-N
XLogP3.65
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.65
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

2-[(2-nitrobenzoyl)carbamothioylamino]-N-(2-phenylethyl)benzamide
CID 4929909
2-[(2-nitrobenzoyl)carbamothioylamino]-N-propylbenzamide
CID 4946023
2-(benzoylcarbamothioylamino)-N-benzylbenzamide
CID 4930615
N-benzyl-2-[(2-methoxybenzoyl)carbamothioylamino]benzamide
CID 4930662
N-[(2-bromophenyl)carbamothioyl]-2-nitrobenzamide
CID 2207930
2-nitro-N-[[(2-nitrobenzoyl)carbamothioylamino]carbamothioyl]benzamide
CID 11981700
N-benzyl-2-[methyl-[(2-nitrobenzoyl)carbamothioyl]amino]benzamide
CID 4930882
N-benzyl-2-[(4-methylbenzoyl)carbamothioylamino]benzamide
CID 4930645
N-benzyl-2-[3-(2-nitrophenyl)prop-2-enoylamino]benzamide
CID 3319172
N-benzyl-2-(2-phenylethylcarbamothioylamino)benzamide
CID 4848241
N-benzyl-2-methyl-3-nitrobenzamide
CID 710984
N-[(2-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide
CID 898993

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2-nitrobenzoyl)carbamothioylamino]benzamide?
The IUPAC name of N-benzyl-2-[(2-nitrobenzoyl)carbamothioylamino]benzamide (CID 4930570) is N-benzyl-2-[(2-nitrobenzoyl)carbamothioylamino]benzamide.
What is the SMILES notation for N-benzyl-2-[(2-nitrobenzoyl)carbamothioylamino]benzamide?
The canonical SMILES for N-benzyl-2-[(2-nitrobenzoyl)carbamothioylamino]benzamide is O=C(NCc1ccccc1)c1ccccc1NC(=S)NC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-benzyl-2-[(2-nitrobenzoyl)carbamothioylamino]benzamide?
The InChIKey is NHOWTVMXBOFKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4S/c27-20(23-14-15-8-2-1-3-9-15)16-10-4-6-12-18(16)24-22(31)25-21(28)17-11-5-7-13-19(17)26(29)30/h1-13H,14H2,(H,23,27)(H2,24,25,28,31).
What are the key properties of N-benzyl-2-[(2-nitrobenzoyl)carbamothioylamino]benzamide?
N-benzyl-2-[(2-nitrobenzoyl)carbamothioylamino]benzamide has a molecular weight of 434.48 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2-nitrobenzoyl)carbamothioylamino]benzamide is sourced from PubChem (CID 4930570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).