N-benzyl-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioylamino]benzamide

C24H20FN3O2S — CID 6233688

IUPACN-benzyl-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioylamino]benzamide
SMILESO=C(/C=C/c1ccc(F)cc1)NC(=S)Nc1ccccc1C(=O)NCc1ccccc1
InChIInChI=1S/C24H20FN3O2S/c25-19-13-10-17(11-14-19)12-15-22(29)28-24(31)27-21-9-5-4-8-20(21)23(30)26-16-18-6-2-1-3-7-18/h1-15H,16H2,(H,26,30)(H2,27,28,29,31)/b15-12+
InChIKeyJKQGBSZZIKMCPW-NTCAYCPXSA-N
MW433.51 g/mol
LogP4.28
Rot. Bonds6

About N-benzyl-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioylamino]benzamide

N-benzyl-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioylamino]benzamide (PubChem CID 6233688) has the molecular formula C24H20FN3O2S and a molecular weight of 433.51 g/mol. Its IUPAC name is N-benzyl-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-benzyl-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioylamino]benzamide
PubChem CID6233688
Molecular FormulaC24H20FN3O2S
Molecular Weight433.51 g/mol
Exact Mass433.13
IUPAC NameN-benzyl-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioylamino]benzamide
SMILESO=C(/C=C/c1ccc(F)cc1)NC(=S)Nc1ccccc1C(=O)NCc1ccccc1
InChIInChI=1S/C24H20FN3O2S/c25-19-13-10-17(11-14-19)12-15-22(29)28-24(31)27-21-9-5-4-8-20(21)23(30)26-16-18-6-2-1-3-7-18/h1-15H,16H2,(H,26,30)(H2,27,28,29,31)/b15-12+
InChIKeyJKQGBSZZIKMCPW-NTCAYCPXSA-N
XLogP4.28
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-[3-(4-methylphenyl)prop-2-enoylcarbamothioylamino]benzamide
CID 4930656
N-(4-anilinophenyl)-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]benzamide
CID 4942159
N-tert-butyl-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]benzamide
CID 4936582
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide
CID 17195724
2-(3-phenylprop-2-enoylcarbamothioylamino)-N-prop-2-enylbenzamide
CID 4932681
2-(benzoylcarbamothioylamino)-N-benzylbenzamide
CID 4930615
ethyl 4-[[2-(benzylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 4930693
N-benzyl-2-[(2-methoxybenzoyl)carbamothioylamino]benzamide
CID 4930662
N-[(4-methylphenyl)methyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]benzamide
CID 17320578
(E)-3-(4-fluorophenyl)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 6234935
3-(4-fluorophenyl)-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 4933223
N-cyclohexyl-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioylamino]-N-methylbenzamide
CID 6234541

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioylamino]benzamide?
The IUPAC name of N-benzyl-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioylamino]benzamide (CID 6233688) is N-benzyl-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioylamino]benzamide.
What is the SMILES notation for N-benzyl-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioylamino]benzamide?
The canonical SMILES for N-benzyl-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioylamino]benzamide is O=C(/C=C/c1ccc(F)cc1)NC(=S)Nc1ccccc1C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioylamino]benzamide?
The InChIKey is JKQGBSZZIKMCPW-NTCAYCPXSA-N. The full InChI is InChI=1S/C24H20FN3O2S/c25-19-13-10-17(11-14-19)12-15-22(29)28-24(31)27-21-9-5-4-8-20(21)23(30)26-16-18-6-2-1-3-7-18/h1-15H,16H2,(H,26,30)(H2,27,28,29,31)/b15-12+.
What are the key properties of N-benzyl-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioylamino]benzamide?
N-benzyl-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioylamino]benzamide has a molecular weight of 433.51 g/mol, XLogP of 4.28, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioylamino]benzamide is sourced from PubChem (CID 6233688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).