(Z)-3-(furan-2-yl)-N-[[4-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide

C28H22N4O4S2 — CID 25250780

IUPAC(Z)-3-(furan-2-yl)-N-[[4-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide
SMILESO=C(/C=C\c1ccco1)NC(=S)Nc1ccc(-c2ccc(NC(=S)NC(=O)/C=C/c3ccco3)cc2)cc1
InChIInChI=1S/C28H22N4O4S2/c33-25(15-13-23-3-1-17-35-23)31-27(37)29-21-9-5-19(6-10-21)20-7-11-22(12-8-20)30-28(38)32-26(34)16-14-24-4-2-18-36-24/h1-18H,(H2,29,31,33,37)(H2,30,32,34,38)/b15-13-,16-14+
InChIKeyNAZRHVDEFNYCNN-VCFJNTAESA-N
MW542.64 g/mol
LogP5.59
Rot. Bonds7

About (Z)-3-(furan-2-yl)-N-[[4-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide

(Z)-3-(furan-2-yl)-N-[[4-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide (PubChem CID 25250780) has the molecular formula C28H22N4O4S2 and a molecular weight of 542.64 g/mol. Its IUPAC name is (Z)-3-(furan-2-yl)-N-[[4-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(furan-2-yl)-N-[[4-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide
PubChem CID25250780
Molecular FormulaC28H22N4O4S2
Molecular Weight542.64 g/mol
Exact Mass542.11
IUPAC Name(Z)-3-(furan-2-yl)-N-[[4-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide
SMILESO=C(/C=C\c1ccco1)NC(=S)Nc1ccc(-c2ccc(NC(=S)NC(=O)/C=C/c3ccco3)cc2)cc1
InChIInChI=1S/C28H22N4O4S2/c33-25(15-13-23-3-1-17-35-23)31-27(37)29-21-9-5-19(6-10-21)20-7-11-22(12-8-20)30-28(38)32-26(34)16-14-24-4-2-18-36-24/h1-18H,(H2,29,31,33,37)(H2,30,32,34,38)/b15-13-,16-14+
InChIKeyNAZRHVDEFNYCNN-VCFJNTAESA-N
XLogP5.59
TPSA108.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.64
LogP ≤ 55.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-3-(furan-2-yl)-N-[[4-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide with MolForge

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Related Compounds

3-(furan-2-yl)-N-[[4-[4-[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide
CID 3789012
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 3718285
N-[(3,4-dimethylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 884086
N-[(4-butylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 2904238
3-(furan-2-yl)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
CID 5181707
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 4927303
(E)-3-(furan-2-yl)-N-[[3-(hydroxymethyl)phenyl]carbamothioyl]prop-2-enamide
CID 916644
N-[(3-acetylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 884938
(E)-3-(furan-2-yl)-N-[(phenylcarbamoylamino)carbamothioyl]prop-2-enamide
CID 6134574
N-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 22779451
N-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 1343643
3-(furan-2-yl)-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
CID 3518953

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(furan-2-yl)-N-[[4-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide?
The IUPAC name of (Z)-3-(furan-2-yl)-N-[[4-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide (CID 25250780) is (Z)-3-(furan-2-yl)-N-[[4-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(furan-2-yl)-N-[[4-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(furan-2-yl)-N-[[4-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide is O=C(/C=C\c1ccco1)NC(=S)Nc1ccc(-c2ccc(NC(=S)NC(=O)/C=C/c3ccco3)cc2)cc1.
What is the InChIKey of (Z)-3-(furan-2-yl)-N-[[4-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide?
The InChIKey is NAZRHVDEFNYCNN-VCFJNTAESA-N. The full InChI is InChI=1S/C28H22N4O4S2/c33-25(15-13-23-3-1-17-35-23)31-27(37)29-21-9-5-19(6-10-21)20-7-11-22(12-8-20)30-28(38)32-26(34)16-14-24-4-2-18-36-24/h1-18H,(H2,29,31,33,37)(H2,30,32,34,38)/b15-13-,16-14+.
What are the key properties of (Z)-3-(furan-2-yl)-N-[[4-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide?
(Z)-3-(furan-2-yl)-N-[[4-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 542.64 g/mol, XLogP of 5.59, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(furan-2-yl)-N-[[4-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 25250780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).