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

C21H18N4O6S2 — CID 17187325

IUPAC(E)-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NC(=S)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIInChI=1S/C21H18N4O6S2/c26-20(12-5-15-3-8-17(9-4-15)25(27)28)24-21(32)23-16-6-10-19(11-7-16)33(29,30)22-14-18-2-1-13-31-18/h1-13,22H,14H2,(H2,23,24,26,32)/b12-5+
InChIKeyYESSPNHTAKRNHA-LFYBBSHMSA-N
MW486.53 g/mol
LogP3.19
Rot. Bonds8

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

(E)-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 17187325) has the molecular formula C21H18N4O6S2 and a molecular weight of 486.53 g/mol. Its IUPAC name is (E)-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID17187325
Molecular FormulaC21H18N4O6S2
Molecular Weight486.53 g/mol
Exact Mass486.07
IUPAC Name(E)-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NC(=S)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIInChI=1S/C21H18N4O6S2/c26-20(12-5-15-3-8-17(9-4-15)25(27)28)24-21(32)23-16-6-10-19(11-7-16)33(29,30)22-14-18-2-1-13-31-18/h1-13,22H,14H2,(H2,23,24,26,32)/b12-5+
InChIKeyYESSPNHTAKRNHA-LFYBBSHMSA-N
XLogP3.19
TPSA143.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

(E)-3-(4-nitrophenyl)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
CID 17187106
(E)-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 17171135
(E)-N-[(4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 5348629
[4-(furan-2-ylmethylsulfamoyl)phenyl]thiourea
CID 169358880
4-[(E)-3-(2,2-dimethylhydrazinyl)-3-oxoprop-1-enyl]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 9163944
(E)-N-(3-fluorophenyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide
CID 9412526
(E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-propylprop-2-enamide
CID 35743980
4-fluoro-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17171054
N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 17171029
N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]cyclohexanecarboxamide
CID 17171044
(E)-N-[3-(dimethylsulfamoyl)phenyl]-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide
CID 42992514
(E)-N-cyclopentyl-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide
CID 9214535

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide (CID 17187325) is (E)-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NC(=S)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1.
What is the InChIKey of (E)-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is YESSPNHTAKRNHA-LFYBBSHMSA-N. The full InChI is InChI=1S/C21H18N4O6S2/c26-20(12-5-15-3-8-17(9-4-15)25(27)28)24-21(32)23-16-6-10-19(11-7-16)33(29,30)22-14-18-2-1-13-31-18/h1-13,22H,14H2,(H2,23,24,26,32)/b12-5+.
What are the key properties of (E)-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 486.53 g/mol, XLogP of 3.19, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 17187325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).