2-fluoro-N-[4-[1-(4-fluorophenyl)propylcarbamothioylamino]phenyl]benzamide

C23H21F2N3OS — CID 5272220

IUPAC2-fluoro-N-[4-[1-(4-fluorophenyl)propylcarbamothioylamino]phenyl]benzamide
SMILESCCC(NC(=S)Nc1ccc(NC(=O)c2ccccc2F)cc1)c1ccc(F)cc1
InChIInChI=1S/C23H21F2N3OS/c1-2-21(15-7-9-16(24)10-8-15)28-23(30)27-18-13-11-17(12-14-18)26-22(29)19-5-3-4-6-20(19)25/h3-14,21H,2H2,1H3,(H,26,29)(H2,27,28,30)
InChIKeyBHIIVWVVZCOJKU-UHFFFAOYSA-N
MW425.50 g/mol
LogP5.65
Rot. Bonds6

About 2-fluoro-N-[4-[1-(4-fluorophenyl)propylcarbamothioylamino]phenyl]benzamide

2-fluoro-N-[4-[1-(4-fluorophenyl)propylcarbamothioylamino]phenyl]benzamide (PubChem CID 5272220) has the molecular formula C23H21F2N3OS and a molecular weight of 425.50 g/mol. Its IUPAC name is 2-fluoro-N-[4-[1-(4-fluorophenyl)propylcarbamothioylamino]phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[4-[1-(4-fluorophenyl)propylcarbamothioylamino]phenyl]benzamide
PubChem CID5272220
Molecular FormulaC23H21F2N3OS
Molecular Weight425.50 g/mol
Exact Mass425.14
IUPAC Name2-fluoro-N-[4-[1-(4-fluorophenyl)propylcarbamothioylamino]phenyl]benzamide
SMILESCCC(NC(=S)Nc1ccc(NC(=O)c2ccccc2F)cc1)c1ccc(F)cc1
InChIInChI=1S/C23H21F2N3OS/c1-2-21(15-7-9-16(24)10-8-15)28-23(30)27-18-13-11-17(12-14-18)26-22(29)19-5-3-4-6-20(19)25/h3-14,21H,2H2,1H3,(H,26,29)(H2,27,28,30)
InChIKeyBHIIVWVVZCOJKU-UHFFFAOYSA-N
XLogP5.65
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.50
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Tenovin-1
CID 1013376
Tenovin-6
CID 24772043
N-(4-anilinophenyl)-2-fluorobenzamide
CID 877468
2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]benzamide
CID 5271138
2-fluoro-N-[4-[[(1R)-1-phenylethyl]carbamothioylamino]phenyl]benzamide
CID 5272222
N-[4-[[(1R)-1-(4-bromophenyl)ethyl]carbamothioylamino]phenyl]-2-fluoro-benzamide
CID 5272224
N-[4-[1-(4-chlorophenyl)ethylcarbamothioylamino]phenyl]-2-fluoro-benzamide
CID 5272225
N-[4-[1-(4-bromophenyl)ethylcarbamothioylamino]phenyl]-2-fluoro-benzamide
CID 5272226
N-[4-[1-(4-cyanophenyl)ethylcarbamothioylamino]phenyl]-2-fluoro-benzamide
CID 5272227
2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-(trifluoromethyl)phenyl]benzamide
CID 5272232
N-[2,6-dibromo-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-fluoro-benzamide
CID 5272233
N-[2-cyano-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-fluoro-benzamide
CID 5272235

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-[1-(4-fluorophenyl)propylcarbamothioylamino]phenyl]benzamide?
The IUPAC name of 2-fluoro-N-[4-[1-(4-fluorophenyl)propylcarbamothioylamino]phenyl]benzamide (CID 5272220) is 2-fluoro-N-[4-[1-(4-fluorophenyl)propylcarbamothioylamino]phenyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[4-[1-(4-fluorophenyl)propylcarbamothioylamino]phenyl]benzamide?
The canonical SMILES for 2-fluoro-N-[4-[1-(4-fluorophenyl)propylcarbamothioylamino]phenyl]benzamide is CCC(NC(=S)Nc1ccc(NC(=O)c2ccccc2F)cc1)c1ccc(F)cc1.
What is the InChIKey of 2-fluoro-N-[4-[1-(4-fluorophenyl)propylcarbamothioylamino]phenyl]benzamide?
The InChIKey is BHIIVWVVZCOJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3OS/c1-2-21(15-7-9-16(24)10-8-15)28-23(30)27-18-13-11-17(12-14-18)26-22(29)19-5-3-4-6-20(19)25/h3-14,21H,2H2,1H3,(H,26,29)(H2,27,28,30).
What are the key properties of 2-fluoro-N-[4-[1-(4-fluorophenyl)propylcarbamothioylamino]phenyl]benzamide?
2-fluoro-N-[4-[1-(4-fluorophenyl)propylcarbamothioylamino]phenyl]benzamide has a molecular weight of 425.50 g/mol, XLogP of 5.65, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-[1-(4-fluorophenyl)propylcarbamothioylamino]phenyl]benzamide is sourced from PubChem (CID 5272220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).