N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide

C24H22FN3O4S — CID 26159832

IUPACN-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccccc1C(=O)NC(=S)Nc1cccc(C(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C24H22FN3O4S/c1-31-13-14-32-21-8-3-2-7-20(21)23(30)28-24(33)27-19-6-4-5-16(15-19)22(29)26-18-11-9-17(25)10-12-18/h2-12,15H,13-14H2,1H3,(H,26,29)(H2,27,28,30,33)
InChIKeyCSROFUNZRCZHOG-UHFFFAOYSA-N
MW467.52 g/mol
LogP4.23
Rot. Bonds8

About N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide

N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide (PubChem CID 26159832) has the molecular formula C24H22FN3O4S and a molecular weight of 467.52 g/mol. Its IUPAC name is N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
PubChem CID26159832
Molecular FormulaC24H22FN3O4S
Molecular Weight467.52 g/mol
Exact Mass467.13
IUPAC NameN-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccccc1C(=O)NC(=S)Nc1cccc(C(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C24H22FN3O4S/c1-31-13-14-32-21-8-3-2-7-20(21)23(30)28-24(33)27-19-6-4-5-16(15-19)22(29)26-18-11-9-17(25)10-12-18/h2-12,15H,13-14H2,1H3,(H,26,29)(H2,27,28,30,33)
InChIKeyCSROFUNZRCZHOG-UHFFFAOYSA-N
XLogP4.23
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-butoxy-N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 26159800
N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide
CID 26159806
N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 26159802
N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide
CID 26159801
N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 28639081
2-(2-ethoxyethoxy)-N-[[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide
CID 43878308
3-(benzoylcarbamothioylamino)-N-(4-fluorophenyl)benzamide
CID 26159726
2-butoxy-N-[[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide
CID 26168264
2-butoxy-N-[[3-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17233260
2-(2-methoxyethoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17197845
N-[(3-benzamidophenyl)carbamothioyl]-2-ethoxybenzamide
CID 17235160
N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17222179

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide?
The IUPAC name of N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide (CID 26159832) is N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide.
What is the SMILES notation for N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide?
The canonical SMILES for N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide is COCCOc1ccccc1C(=O)NC(=S)Nc1cccc(C(=O)Nc2ccc(F)cc2)c1.
What is the InChIKey of N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide?
The InChIKey is CSROFUNZRCZHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O4S/c1-31-13-14-32-21-8-3-2-7-20(21)23(30)28-24(33)27-19-6-4-5-16(15-19)22(29)26-18-11-9-17(25)10-12-18/h2-12,15H,13-14H2,1H3,(H,26,29)(H2,27,28,30,33).
What are the key properties of N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide?
N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide has a molecular weight of 467.52 g/mol, XLogP of 4.23, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 26159832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).