N-[4-[(3-carbamoylphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide

C21H17FN4O2S — CID 15955740

IUPACN-[4-[(3-carbamoylphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide
SMILESNC(=O)c1cccc(NC(=S)Nc2ccc(NC(=O)c3ccccc3F)cc2)c1
InChIInChI=1S/C21H17FN4O2S/c22-18-7-2-1-6-17(18)20(28)24-14-8-10-15(11-9-14)25-21(29)26-16-5-3-4-13(12-16)19(23)27/h1-12H,(H2,23,27)(H,24,28)(H2,25,26,29)
InChIKeyNEQSJXNFGMVFRD-UHFFFAOYSA-N
MW408.46 g/mol
LogP3.99
Rot. Bonds5

About N-[4-[(3-carbamoylphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide

N-[4-[(3-carbamoylphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide (PubChem CID 15955740) has the molecular formula C21H17FN4O2S and a molecular weight of 408.46 g/mol. Its IUPAC name is N-[4-[(3-carbamoylphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[(3-carbamoylphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide
PubChem CID15955740
Molecular FormulaC21H17FN4O2S
Molecular Weight408.46 g/mol
Exact Mass408.11
IUPAC NameN-[4-[(3-carbamoylphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide
SMILESNC(=O)c1cccc(NC(=S)Nc2ccc(NC(=O)c3ccccc3F)cc2)c1
InChIInChI=1S/C21H17FN4O2S/c22-18-7-2-1-6-17(18)20(28)24-14-8-10-15(11-9-14)25-21(29)26-16-5-3-4-13(12-16)19(23)27/h1-12H,(H2,23,27)(H,24,28)(H2,25,26,29)
InChIKeyNEQSJXNFGMVFRD-UHFFFAOYSA-N
XLogP3.99
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]benzamide
CID 152665029
2-amino-N-(3-carbamoylphenyl)benzamide
CID 43402945
2-fluoro-N-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]benzamide
CID 24708149
3-[(2-carbamoylbenzoyl)amino]benzoic acid
CID 4607393
2-[(3-carbamoylphenyl)carbamoyl]benzoate
CID 3545155
2-fluoro-N-[4-[(3-iodo-4-methoxyphenyl)carbamothioylamino]phenyl]benzamide
CID 15955682
N-[(3-carbamoylphenyl)carbamothioyl]-2-iodobenzamide
CID 26160896
N-(3-chlorophenyl)-2-fluorobenzamide
CID 531935
N-[3-(diethylcarbamoyl)phenyl]-2-fluorobenzamide
CID 17194604
N-[4-[(3-chlorophenyl)methylcarbamothioylamino]phenyl]-2-fluorobenzamide
CID 15955540
N-[4-[[3-chloro-4-(methanesulfonamido)phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide
CID 15955499
3-[(3-propan-2-ylphenyl)carbamothioylamino]benzamide
CID 53365173

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-carbamoylphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide?
The IUPAC name of N-[4-[(3-carbamoylphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide (CID 15955740) is N-[4-[(3-carbamoylphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-[(3-carbamoylphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide?
The canonical SMILES for N-[4-[(3-carbamoylphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide is NC(=O)c1cccc(NC(=S)Nc2ccc(NC(=O)c3ccccc3F)cc2)c1.
What is the InChIKey of N-[4-[(3-carbamoylphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide?
The InChIKey is NEQSJXNFGMVFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O2S/c22-18-7-2-1-6-17(18)20(28)24-14-8-10-15(11-9-14)25-21(29)26-16-5-3-4-13(12-16)19(23)27/h1-12H,(H2,23,27)(H,24,28)(H2,25,26,29).
What are the key properties of N-[4-[(3-carbamoylphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide?
N-[4-[(3-carbamoylphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide has a molecular weight of 408.46 g/mol, XLogP of 3.99, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-carbamoylphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide is sourced from PubChem (CID 15955740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).