5-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(4-pentylphenyl)carbamothioyl]furan-2-carboxamide

C24H22ClF3N2O2S — CID 59786857

IUPAC5-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(4-pentylphenyl)carbamothioyl]furan-2-carboxamide
SMILESCCCCCc1ccc(NC(=S)NC(=O)c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)cc1
InChIInChI=1S/C24H22ClF3N2O2S/c1-2-3-4-5-15-6-9-17(10-7-15)29-23(33)30-22(31)21-13-12-20(32-21)18-14-16(24(26,27)28)8-11-19(18)25/h6-14H,2-5H2,1H3,(H2,29,30,31,33)
InChIKeyBMFDIZMPRYPXBQ-UHFFFAOYSA-N
MW494.97 g/mol
LogP7.48
Rot. Bonds7

About 5-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(4-pentylphenyl)carbamothioyl]furan-2-carboxamide

5-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(4-pentylphenyl)carbamothioyl]furan-2-carboxamide (PubChem CID 59786857) has the molecular formula C24H22ClF3N2O2S and a molecular weight of 494.97 g/mol. Its IUPAC name is 5-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(4-pentylphenyl)carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(4-pentylphenyl)carbamothioyl]furan-2-carboxamide
PubChem CID59786857
Molecular FormulaC24H22ClF3N2O2S
Molecular Weight494.97 g/mol
Exact Mass494.10
IUPAC Name5-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(4-pentylphenyl)carbamothioyl]furan-2-carboxamide
SMILESCCCCCc1ccc(NC(=S)NC(=O)c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)cc1
InChIInChI=1S/C24H22ClF3N2O2S/c1-2-3-4-5-15-6-9-17(10-7-15)29-23(33)30-22(31)21-13-12-20(32-21)18-14-16(24(26,27)28)8-11-19(18)25/h6-14H,2-5H2,1H3,(H2,29,30,31,33)
InChIKeyBMFDIZMPRYPXBQ-UHFFFAOYSA-N
XLogP7.48
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.97
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(4-pentylphenyl)carbamothioyl]furan-2-carboxamide?
The IUPAC name of 5-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(4-pentylphenyl)carbamothioyl]furan-2-carboxamide (CID 59786857) is 5-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(4-pentylphenyl)carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for 5-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(4-pentylphenyl)carbamothioyl]furan-2-carboxamide?
The canonical SMILES for 5-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(4-pentylphenyl)carbamothioyl]furan-2-carboxamide is CCCCCc1ccc(NC(=S)NC(=O)c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)cc1.
What is the InChIKey of 5-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(4-pentylphenyl)carbamothioyl]furan-2-carboxamide?
The InChIKey is BMFDIZMPRYPXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N2O2S/c1-2-3-4-5-15-6-9-17(10-7-15)29-23(33)30-22(31)21-13-12-20(32-21)18-14-16(24(26,27)28)8-11-19(18)25/h6-14H,2-5H2,1H3,(H2,29,30,31,33).
What are the key properties of 5-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(4-pentylphenyl)carbamothioyl]furan-2-carboxamide?
5-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(4-pentylphenyl)carbamothioyl]furan-2-carboxamide has a molecular weight of 494.97 g/mol, XLogP of 7.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(4-pentylphenyl)carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 59786857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).