(E)-3-(2-chlorophenyl)-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide

C24H22ClN3O3S2 — CID 6297348

IUPAC(E)-3-(2-chlorophenyl)-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)NC(=S)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C24H22ClN3O3S2/c25-22-9-5-4-8-19(22)10-15-23(29)28-24(32)27-20-11-13-21(14-12-20)33(30,31)26-17-16-18-6-2-1-3-7-18/h1-15,26H,16-17H2,(H2,27,28,29,32)/b15-10+
InChIKeyIISMNBXWPOFEBE-XNTDXEJSSA-N
MW500.05 g/mol
LogP4.39
Rot. Bonds8

About (E)-3-(2-chlorophenyl)-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide

(E)-3-(2-chlorophenyl)-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide (PubChem CID 6297348) has the molecular formula C24H22ClN3O3S2 and a molecular weight of 500.05 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
PubChem CID6297348
Molecular FormulaC24H22ClN3O3S2
Molecular Weight500.05 g/mol
Exact Mass499.08
IUPAC Name(E)-3-(2-chlorophenyl)-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)NC(=S)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C24H22ClN3O3S2/c25-22-9-5-4-8-19(22)10-15-23(29)28-24(32)27-20-11-13-21(14-12-20)33(30,31)26-17-16-18-6-2-1-3-7-18/h1-15,26H,16-17H2,(H2,27,28,29,32)/b15-10+
InChIKeyIISMNBXWPOFEBE-XNTDXEJSSA-N
XLogP4.39
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.05
LogP ≤ 54.39
H-Bond Donors ≤ 53
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)-3-(2-chlorophenyl)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
CID 6233561
3-(furan-2-yl)-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
CID 3518953
(E)-3-(2-chlorophenyl)-N-[4-(propylsulfamoyl)phenyl]prop-2-enamide
CID 6233954
N-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235716
3-(2-chlorophenyl)-N-[(4-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 927011
N-[(4-acetamidophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4507849
3-(2-chlorophenyl)-N-[(4-fluorophenyl)carbamothioyl]prop-2-enamide
CID 927007
3-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 4508069
(E)-3-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 6133641
3-phenyl-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
CID 4932903
4-fluoro-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 5191610
4-methyl-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 5191397

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide (CID 6297348) is (E)-3-(2-chlorophenyl)-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide is O=C(/C=C/c1ccccc1Cl)NC(=S)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide?
The InChIKey is IISMNBXWPOFEBE-XNTDXEJSSA-N. The full InChI is InChI=1S/C24H22ClN3O3S2/c25-22-9-5-4-8-19(22)10-15-23(29)28-24(32)27-20-11-13-21(14-12-20)33(30,31)26-17-16-18-6-2-1-3-7-18/h1-15,26H,16-17H2,(H2,27,28,29,32)/b15-10+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 500.05 g/mol, XLogP of 4.39, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 6297348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).