(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide

C22H19ClN2O2S — CID 22775709

IUPAC(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
SMILESCc1cccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)c1
InChIInChI=1S/C22H19ClN2O2S/c1-14-4-3-5-17(12-14)24-22(28)25-21(26)11-9-18-8-10-20(27-18)16-7-6-15(2)19(23)13-16/h3-13H,1-2H3,(H2,24,25,26,28)/b11-9+
InChIKeyQHYJOUVBFYGRHS-PKNBQFBNSA-N
MW410.93 g/mol
LogP5.74
Rot. Bonds4

About (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide

(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide (PubChem CID 22775709) has the molecular formula C22H19ClN2O2S and a molecular weight of 410.93 g/mol. Its IUPAC name is (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
PubChem CID22775709
Molecular FormulaC22H19ClN2O2S
Molecular Weight410.93 g/mol
Exact Mass410.09
IUPAC Name(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
SMILESCc1cccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)c1
InChIInChI=1S/C22H19ClN2O2S/c1-14-4-3-5-17(12-14)24-22(28)25-21(26)11-9-18-8-10-20(27-18)16-7-6-15(2)19(23)13-16/h3-13H,1-2H3,(H2,24,25,26,28)/b11-9+
InChIKeyQHYJOUVBFYGRHS-PKNBQFBNSA-N
XLogP5.74
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.93
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(phenylcarbamothioyl)prop-2-enamide
CID 19630661
(E)-N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 22781802
N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]butanamide
CID 23098096
N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 23101536
N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-2-methylbenzamide
CID 21168254
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(3,5-dichlorophenyl)carbamothioyl]prop-2-enamide
CID 23096087
N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]thiophene-2-carboxamide
CID 21167590
3-chloro-N-[4-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 21169601
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 22781418
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(2-hydroxy-3,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 22781314
3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]prop-2-enamide
CID 71951970
(E)-N-[(4-butan-2-ylphenyl)carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 22782880

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide (CID 22775709) is (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide is Cc1cccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)c1.
What is the InChIKey of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide?
The InChIKey is QHYJOUVBFYGRHS-PKNBQFBNSA-N. The full InChI is InChI=1S/C22H19ClN2O2S/c1-14-4-3-5-17(12-14)24-22(28)25-21(26)11-9-18-8-10-20(27-18)16-7-6-15(2)19(23)13-16/h3-13H,1-2H3,(H2,24,25,26,28)/b11-9+.
What are the key properties of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide?
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide has a molecular weight of 410.93 g/mol, XLogP of 5.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 22775709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).