N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-nitrobenzamide

C21H14ClFN4O4S — CID 26167245

IUPACN-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-nitrobenzamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1cccc(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C21H14ClFN4O4S/c22-16-11-14(8-9-17(16)23)24-19(28)12-4-3-5-13(10-12)25-21(32)26-20(29)15-6-1-2-7-18(15)27(30)31/h1-11H,(H,24,28)(H2,25,26,29,32)
InChIKeyXTIXKDVCOKCXRA-UHFFFAOYSA-N
MW472.89 g/mol
LogP4.77
Rot. Bonds5

About N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-nitrobenzamide

N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-nitrobenzamide (PubChem CID 26167245) has the molecular formula C21H14ClFN4O4S and a molecular weight of 472.89 g/mol. Its IUPAC name is N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-nitrobenzamide
PubChem CID26167245
Molecular FormulaC21H14ClFN4O4S
Molecular Weight472.89 g/mol
Exact Mass472.04
IUPAC NameN-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-nitrobenzamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1cccc(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C21H14ClFN4O4S/c22-16-11-14(8-9-17(16)23)24-19(28)12-4-3-5-13(10-12)25-21(32)26-20(29)15-6-1-2-7-18(15)27(30)31/h1-11H,(H,24,28)(H2,25,26,29,32)
InChIKeyXTIXKDVCOKCXRA-UHFFFAOYSA-N
XLogP4.77
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.89
LogP ≤ 54.77
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-chloro-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 26167249
N-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioyl]-2-nitrobenzamide
CID 26164901
2-chloro-4-[(2-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 2297065
2-chloro-N-(3-chloro-4-fluorophenyl)-3-nitrobenzamide
CID 115930885
N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]furan-2-carboxamide
CID 26167264
N-(3-chloro-4-fluorophenyl)-3-[2-(2-nitrophenoxy)propanoylamino]benzamide
CID 43877935
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-methylbenzamide
CID 886248
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-iodobenzamide
CID 2980635
5-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]furan-2-carboxamide
CID 26167273
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-nitrobenzamide
CID 1338454
N-(3-chloro-4-fluorophenyl)-3-(3-methylbutanoylcarbamothioylamino)benzamide
CID 26167306
N-(3-chloro-4-fluorophenyl)-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide
CID 26167391

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-nitrobenzamide?
The IUPAC name of N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-nitrobenzamide (CID 26167245) is N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-nitrobenzamide.
What is the SMILES notation for N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-nitrobenzamide?
The canonical SMILES for N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-nitrobenzamide is O=C(Nc1ccc(F)c(Cl)c1)c1cccc(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-nitrobenzamide?
The InChIKey is XTIXKDVCOKCXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN4O4S/c22-16-11-14(8-9-17(16)23)24-19(28)12-4-3-5-13(10-12)25-21(32)26-20(29)15-6-1-2-7-18(15)27(30)31/h1-11H,(H,24,28)(H2,25,26,29,32).
What are the key properties of N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-nitrobenzamide?
N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-nitrobenzamide has a molecular weight of 472.89 g/mol, XLogP of 4.77, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-nitrobenzamide is sourced from PubChem (CID 26167245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).