(E)-3-(4-nitrophenyl)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide

C22H18N4O5S2 — CID 17187106

IUPAC(E)-3-(4-nitrophenyl)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NC(=S)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIInChI=1S/C22H18N4O5S2/c27-21(15-8-16-6-11-19(12-7-16)26(28)29)24-22(32)23-17-9-13-20(14-10-17)33(30,31)25-18-4-2-1-3-5-18/h1-15,25H,(H2,23,24,27,32)/b15-8+
InChIKeyVDAOGBLUWOAVQM-OVCLIPMQSA-N
MW482.54 g/mol
LogP3.92
Rot. Bonds7

About (E)-3-(4-nitrophenyl)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide

(E)-3-(4-nitrophenyl)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide (PubChem CID 17187106) has the molecular formula C22H18N4O5S2 and a molecular weight of 482.54 g/mol. Its IUPAC name is (E)-3-(4-nitrophenyl)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-nitrophenyl)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
PubChem CID17187106
Molecular FormulaC22H18N4O5S2
Molecular Weight482.54 g/mol
Exact Mass482.07
IUPAC Name(E)-3-(4-nitrophenyl)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NC(=S)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIInChI=1S/C22H18N4O5S2/c27-21(15-8-16-6-11-19(12-7-16)26(28)29)24-22(32)23-17-9-13-20(14-10-17)33(30,31)25-18-4-2-1-3-5-18/h1-15,25H,(H2,23,24,27,32)/b15-8+
InChIKeyVDAOGBLUWOAVQM-OVCLIPMQSA-N
XLogP3.92
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (E)-3-(4-nitrophenyl)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-[(4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 5348629
(E)-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187325
(E)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17186907
N-methyl-4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide
CID 17230498
3-(3-nitrophenyl)-N-(phenylcarbamothioyl)prop-2-enamide
CID 884662
3-(furan-2-yl)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
CID 5181707
3-methyl-N-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]butanamide
CID 17194349
(E)-3-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 6133641
3-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 4508069
(Z)-N-(4-nitrophenyl)-3-phenylprop-2-enamide
CID 92909984
3-phenyl-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
CID 4932903
(E)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176222

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-nitrophenyl)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-nitrophenyl)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide (CID 17187106) is (E)-3-(4-nitrophenyl)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-nitrophenyl)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-nitrophenyl)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NC(=S)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1.
What is the InChIKey of (E)-3-(4-nitrophenyl)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide?
The InChIKey is VDAOGBLUWOAVQM-OVCLIPMQSA-N. The full InChI is InChI=1S/C22H18N4O5S2/c27-21(15-8-16-6-11-19(12-7-16)26(28)29)24-22(32)23-17-9-13-20(14-10-17)33(30,31)25-18-4-2-1-3-5-18/h1-15,25H,(H2,23,24,27,32)/b15-8+.
What are the key properties of (E)-3-(4-nitrophenyl)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide?
(E)-3-(4-nitrophenyl)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 482.54 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-nitrophenyl)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 17187106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).