N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide

C23H19N5O6S — CID 17222089

IUPACN-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide
SMILESCCN(C(=O)c1cccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1)c1ccccc1
InChIInChI=1S/C23H19N5O6S/c1-2-26(18-9-4-3-5-10-18)22(30)15-7-6-8-17(11-15)24-23(35)25-21(29)16-12-19(27(31)32)14-20(13-16)28(33)34/h3-14H,2H2,1H3,(H2,24,25,29,35)
InChIKeyQNKBMCCCLGEHCM-UHFFFAOYSA-N
MW493.50 g/mol
LogP4.30
Rot. Bonds7

About N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide

N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide (PubChem CID 17222089) has the molecular formula C23H19N5O6S and a molecular weight of 493.50 g/mol. Its IUPAC name is N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide
PubChem CID17222089
Molecular FormulaC23H19N5O6S
Molecular Weight493.50 g/mol
Exact Mass493.11
IUPAC NameN-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide
SMILESCCN(C(=O)c1cccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1)c1ccccc1
InChIInChI=1S/C23H19N5O6S/c1-2-26(18-9-4-3-5-10-18)22(30)15-7-6-8-17(11-15)24-23(35)25-21(29)16-12-19(27(31)32)14-20(13-16)28(33)34/h3-14H,2H2,1H3,(H2,24,25,29,35)
InChIKeyQNKBMCCCLGEHCM-UHFFFAOYSA-N
XLogP4.30
TPSA147.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.50
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 17222114
N-[[4-(diethylamino)phenyl]carbamothioyl]-3,5-dinitrobenzamide
CID 4629597
N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17222179
N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17222182
3-bromo-4-ethoxy-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17222187
3-[(3-nitrobenzoyl)carbamothioylamino]-N-propylbenzamide
CID 17223003
3-acetamido-N-ethyl-N-phenylbenzamide
CID 17221925
3-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4504875
2-(2-ethoxyethoxy)-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17222190
3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide
CID 17222207
N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide
CID 4923260
3-ethoxy-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17229944

Frequently Asked Questions

What is the IUPAC name of N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide (CID 17222089) is N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide is CCN(C(=O)c1cccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1)c1ccccc1.
What is the InChIKey of N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide?
The InChIKey is QNKBMCCCLGEHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O6S/c1-2-26(18-9-4-3-5-10-18)22(30)15-7-6-8-17(11-15)24-23(35)25-21(29)16-12-19(27(31)32)14-20(13-16)28(33)34/h3-14H,2H2,1H3,(H2,24,25,29,35).
What are the key properties of N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide?
N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide has a molecular weight of 493.50 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 17222089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).