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

C23H20N4O4S — CID 4929909

IUPAC2-[(2-nitrobenzoyl)carbamothioylamino]-N-(2-phenylethyl)benzamide
SMILESO=C(NCCc1ccccc1)c1ccccc1NC(=S)NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H20N4O4S/c28-21(24-15-14-16-8-2-1-3-9-16)17-10-4-6-12-19(17)25-23(32)26-22(29)18-11-5-7-13-20(18)27(30)31/h1-13H,14-15H2,(H,24,28)(H2,25,26,29,32)
InChIKeyPDYRXOFQCPCPNO-UHFFFAOYSA-N
MW448.50 g/mol
LogP3.69
Rot. Bonds7

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

2-[(2-nitrobenzoyl)carbamothioylamino]-N-(2-phenylethyl)benzamide (PubChem CID 4929909) has the molecular formula C23H20N4O4S and a molecular weight of 448.50 g/mol. Its IUPAC name is 2-[(2-nitrobenzoyl)carbamothioylamino]-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name2-[(2-nitrobenzoyl)carbamothioylamino]-N-(2-phenylethyl)benzamide
PubChem CID4929909
Molecular FormulaC23H20N4O4S
Molecular Weight448.50 g/mol
Exact Mass448.12
IUPAC Name2-[(2-nitrobenzoyl)carbamothioylamino]-N-(2-phenylethyl)benzamide
SMILESO=C(NCCc1ccccc1)c1ccccc1NC(=S)NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H20N4O4S/c28-21(24-15-14-16-8-2-1-3-9-16)17-10-4-6-12-19(17)25-23(32)26-22(29)18-11-5-7-13-20(18)27(30)31/h1-13H,14-15H2,(H,24,28)(H2,25,26,29,32)
InChIKeyPDYRXOFQCPCPNO-UHFFFAOYSA-N
XLogP3.69
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 ≤ 53.69
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-benzyl-2-[(2-nitrobenzoyl)carbamothioylamino]benzamide
CID 4930570
2-[(2-nitrobenzoyl)carbamothioylamino]-N-propylbenzamide
CID 4946023
N-[(2-bromophenyl)carbamothioyl]-2-nitrobenzamide
CID 2207930
N-benzyl-2-(2-phenylethylcarbamothioylamino)benzamide
CID 4848241
N-(2-phenylethyl)-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide
CID 4948780
2-nitro-N-[[(2-nitrobenzoyl)carbamothioylamino]carbamothioyl]benzamide
CID 11981700
2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide
CID 4956940
1-(2-nitroanilino)-3-(2-phenylethyl)thiourea
CID 5239078
2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]-N-(2-phenylethyl)benzamide
CID 26163888
2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide
CID 17123040
N-[(2-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide
CID 898993
5-nitro-N-[2-(2-phenylethylcarbamoyl)phenyl]furan-2-carboxamide
CID 51148461

Frequently Asked Questions

What is the IUPAC name of 2-[(2-nitrobenzoyl)carbamothioylamino]-N-(2-phenylethyl)benzamide?
The IUPAC name of 2-[(2-nitrobenzoyl)carbamothioylamino]-N-(2-phenylethyl)benzamide (CID 4929909) is 2-[(2-nitrobenzoyl)carbamothioylamino]-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 2-[(2-nitrobenzoyl)carbamothioylamino]-N-(2-phenylethyl)benzamide?
The canonical SMILES for 2-[(2-nitrobenzoyl)carbamothioylamino]-N-(2-phenylethyl)benzamide is O=C(NCCc1ccccc1)c1ccccc1NC(=S)NC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[(2-nitrobenzoyl)carbamothioylamino]-N-(2-phenylethyl)benzamide?
The InChIKey is PDYRXOFQCPCPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4S/c28-21(24-15-14-16-8-2-1-3-9-16)17-10-4-6-12-19(17)25-23(32)26-22(29)18-11-5-7-13-20(18)27(30)31/h1-13H,14-15H2,(H,24,28)(H2,25,26,29,32).
What are the key properties of 2-[(2-nitrobenzoyl)carbamothioylamino]-N-(2-phenylethyl)benzamide?
2-[(2-nitrobenzoyl)carbamothioylamino]-N-(2-phenylethyl)benzamide has a molecular weight of 448.50 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-nitrobenzoyl)carbamothioylamino]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 4929909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).