N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-methoxybenzamide

C23H22FN3O2S — CID 5272242

IUPACN-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)Nc1ccc(NC(=S)NC(C)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H22FN3O2S/c1-15(16-7-9-17(24)10-8-16)25-23(30)27-19-13-11-18(12-14-19)26-22(28)20-5-3-4-6-21(20)29-2/h3-15H,1-2H3,(H,26,28)(H2,25,27,30)
InChIKeyLDSWYNOVUGAEFH-UHFFFAOYSA-N
MW423.51 g/mol
LogP5.13
Rot. Bonds6

About N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-methoxybenzamide

N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-methoxybenzamide (PubChem CID 5272242) has the molecular formula C23H22FN3O2S and a molecular weight of 423.51 g/mol. Its IUPAC name is N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-methoxybenzamide
PubChem CID5272242
Molecular FormulaC23H22FN3O2S
Molecular Weight423.51 g/mol
Exact Mass423.14
IUPAC NameN-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)Nc1ccc(NC(=S)NC(C)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H22FN3O2S/c1-15(16-7-9-17(24)10-8-16)25-23(30)27-19-13-11-18(12-14-19)26-22(28)20-5-3-4-6-21(20)29-2/h3-15H,1-2H3,(H,26,28)(H2,25,27,30)
InChIKeyLDSWYNOVUGAEFH-UHFFFAOYSA-N
XLogP5.13
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-methoxybenzamide?
The IUPAC name of N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-methoxybenzamide (CID 5272242) is N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-methoxybenzamide.
What is the SMILES notation for N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-methoxybenzamide?
The canonical SMILES for N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-methoxybenzamide is COc1ccccc1C(=O)Nc1ccc(NC(=S)NC(C)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-methoxybenzamide?
The InChIKey is LDSWYNOVUGAEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O2S/c1-15(16-7-9-17(24)10-8-16)25-23(30)27-19-13-11-18(12-14-19)26-22(28)20-5-3-4-6-21(20)29-2/h3-15H,1-2H3,(H,26,28)(H2,25,27,30).
What are the key properties of N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-methoxybenzamide?
N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-methoxybenzamide has a molecular weight of 423.51 g/mol, XLogP of 5.13, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-methoxybenzamide is sourced from PubChem (CID 5272242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).