N-(4-anilinophenyl)-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]benzamide

C29H23FN4O2S — CID 4942159

IUPACN-(4-anilinophenyl)-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]benzamide
SMILESO=C(C=Cc1ccc(F)cc1)NC(=S)Nc1ccccc1C(=O)Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C29H23FN4O2S/c30-21-13-10-20(11-14-21)12-19-27(35)34-29(37)33-26-9-5-4-8-25(26)28(36)32-24-17-15-23(16-18-24)31-22-6-2-1-3-7-22/h1-19,31H,(H,32,36)(H2,33,34,35,37)
InChIKeyYYRJIVOHFPIAAN-UHFFFAOYSA-N
MW510.59 g/mol
LogP6.35
Rot. Bonds7

About N-(4-anilinophenyl)-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]benzamide

N-(4-anilinophenyl)-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]benzamide (PubChem CID 4942159) has the molecular formula C29H23FN4O2S and a molecular weight of 510.59 g/mol. Its IUPAC name is N-(4-anilinophenyl)-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]benzamide.

Molecular Properties

Compound NameN-(4-anilinophenyl)-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]benzamide
PubChem CID4942159
Molecular FormulaC29H23FN4O2S
Molecular Weight510.59 g/mol
Exact Mass510.15
IUPAC NameN-(4-anilinophenyl)-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]benzamide
SMILESO=C(C=Cc1ccc(F)cc1)NC(=S)Nc1ccccc1C(=O)Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C29H23FN4O2S/c30-21-13-10-20(11-14-21)12-19-27(35)34-29(37)33-26-9-5-4-8-25(26)28(36)32-24-17-15-23(16-18-24)31-22-6-2-1-3-7-22/h1-19,31H,(H,32,36)(H2,33,34,35,37)
InChIKeyYYRJIVOHFPIAAN-UHFFFAOYSA-N
XLogP6.35
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 56.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

(E)-N-[(4-anilinophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 6308023
N-benzyl-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioylamino]benzamide
CID 6233688
N-tert-butyl-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]benzamide
CID 4936582
(E)-3-(4-fluorophenyl)-N-[(4-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 920824
2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide
CID 6133746
2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-N-phenylbenzamide
CID 4508292
2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-phenylbenzamide
CID 6122169
2-(3-phenylprop-2-enoylcarbamothioylamino)-N-prop-2-enylbenzamide
CID 4932681
N-(4-ethoxyphenyl)-2-[3-(4-fluorophenyl)prop-2-enoylamino]benzamide
CID 4941568
(E)-3-(4-fluorophenyl)-N-[(4-iodophenyl)carbamothioyl]prop-2-enamide
CID 1119090
N-[(4-chlorophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 920811
(E)-N-[(4-chlorophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 920812

Frequently Asked Questions

What is the IUPAC name of N-(4-anilinophenyl)-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]benzamide?
The IUPAC name of N-(4-anilinophenyl)-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]benzamide (CID 4942159) is N-(4-anilinophenyl)-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]benzamide.
What is the SMILES notation for N-(4-anilinophenyl)-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]benzamide?
The canonical SMILES for N-(4-anilinophenyl)-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]benzamide is O=C(C=Cc1ccc(F)cc1)NC(=S)Nc1ccccc1C(=O)Nc1ccc(Nc2ccccc2)cc1.
What is the InChIKey of N-(4-anilinophenyl)-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]benzamide?
The InChIKey is YYRJIVOHFPIAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN4O2S/c30-21-13-10-20(11-14-21)12-19-27(35)34-29(37)33-26-9-5-4-8-25(26)28(36)32-24-17-15-23(16-18-24)31-22-6-2-1-3-7-22/h1-19,31H,(H,32,36)(H2,33,34,35,37).
What are the key properties of N-(4-anilinophenyl)-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]benzamide?
N-(4-anilinophenyl)-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]benzamide has a molecular weight of 510.59 g/mol, XLogP of 6.35, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-anilinophenyl)-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]benzamide is sourced from PubChem (CID 4942159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).