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

C21H15Cl3N2O2S — CID 23096087

IUPAC(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(3,5-dichlorophenyl)carbamothioyl]prop-2-enamide
SMILESCc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3cc(Cl)cc(Cl)c3)o2)cc1Cl
InChIInChI=1S/C21H15Cl3N2O2S/c1-12-2-3-13(8-18(12)24)19-6-4-17(28-19)5-7-20(27)26-21(29)25-16-10-14(22)9-15(23)11-16/h2-11H,1H3,(H2,25,26,27,29)/b7-5+
InChIKeyYEBCTNDLQGRNAW-FNORWQNLSA-N
MW465.79 g/mol
LogP6.74
Rot. Bonds4

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

(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(3,5-dichlorophenyl)carbamothioyl]prop-2-enamide (PubChem CID 23096087) has the molecular formula C21H15Cl3N2O2S and a molecular weight of 465.79 g/mol. Its IUPAC name is (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(3,5-dichlorophenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(3,5-dichlorophenyl)carbamothioyl]prop-2-enamide
PubChem CID23096087
Molecular FormulaC21H15Cl3N2O2S
Molecular Weight465.79 g/mol
Exact Mass463.99
IUPAC Name(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(3,5-dichlorophenyl)carbamothioyl]prop-2-enamide
SMILESCc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3cc(Cl)cc(Cl)c3)o2)cc1Cl
InChIInChI=1S/C21H15Cl3N2O2S/c1-12-2-3-13(8-18(12)24)19-6-4-17(28-19)5-7-20(27)26-21(29)25-16-10-14(22)9-15(23)11-16/h2-11H,1H3,(H2,25,26,27,29)/b7-5+
InChIKeyYEBCTNDLQGRNAW-FNORWQNLSA-N
XLogP6.74
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.79
LogP ≤ 56.74
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)-N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 22781802
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(phenylcarbamothioyl)prop-2-enamide
CID 19630661
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
CID 22775709
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 22781418
(E)-N-[(4-butan-2-ylphenyl)carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 22782880
(E)-N-[[4-[(2R)-butan-2-yl]phenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 51617567
3-chloro-N-[4-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 21169601
3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]prop-2-enamide
CID 71951970
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
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 21169617
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(2-hydroxy-3,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 22781314

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(3,5-dichlorophenyl)carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(3,5-dichlorophenyl)carbamothioyl]prop-2-enamide (CID 23096087) is (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(3,5-dichlorophenyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(3,5-dichlorophenyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(3,5-dichlorophenyl)carbamothioyl]prop-2-enamide is Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3cc(Cl)cc(Cl)c3)o2)cc1Cl.
What is the InChIKey of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(3,5-dichlorophenyl)carbamothioyl]prop-2-enamide?
The InChIKey is YEBCTNDLQGRNAW-FNORWQNLSA-N. The full InChI is InChI=1S/C21H15Cl3N2O2S/c1-12-2-3-13(8-18(12)24)19-6-4-17(28-19)5-7-20(27)26-21(29)25-16-10-14(22)9-15(23)11-16/h2-11H,1H3,(H2,25,26,27,29)/b7-5+.
What are the key properties of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(3,5-dichlorophenyl)carbamothioyl]prop-2-enamide?
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(3,5-dichlorophenyl)carbamothioyl]prop-2-enamide has a molecular weight of 465.79 g/mol, XLogP of 6.74, 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-[(3,5-dichlorophenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 23096087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).