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

C21H16Cl2N2O2S — CID 22779420

IUPAC(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-methylphenyl)carbamothioyl]prop-2-enamide
SMILESCc1ccccc1NC(=S)NC(=O)/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1
InChIInChI=1S/C21H16Cl2N2O2S/c1-13-4-2-3-5-18(13)24-21(28)25-20(26)9-7-17-6-8-19(27-17)14-10-15(22)12-16(23)11-14/h2-12H,1H3,(H2,24,25,26,28)/b9-7+
InChIKeySUKPJGFJOHWNCX-VQHVLOKHSA-N
MW431.34 g/mol
LogP6.09
Rot. Bonds4

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

(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-methylphenyl)carbamothioyl]prop-2-enamide (PubChem CID 22779420) has the molecular formula C21H16Cl2N2O2S and a molecular weight of 431.34 g/mol. Its IUPAC name is (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-methylphenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-methylphenyl)carbamothioyl]prop-2-enamide
PubChem CID22779420
Molecular FormulaC21H16Cl2N2O2S
Molecular Weight431.34 g/mol
Exact Mass430.03
IUPAC Name(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-methylphenyl)carbamothioyl]prop-2-enamide
SMILESCc1ccccc1NC(=S)NC(=O)/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1
InChIInChI=1S/C21H16Cl2N2O2S/c1-13-4-2-3-5-18(13)24-21(28)25-20(26)9-7-17-6-8-19(27-17)14-10-15(22)12-16(23)11-14/h2-12H,1H3,(H2,24,25,26,28)/b9-7+
InChIKeySUKPJGFJOHWNCX-VQHVLOKHSA-N
XLogP6.09
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.34
LogP ≤ 56.09
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'}

Analyze (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-methylphenyl)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

3-[5-(4-chlorophenyl)furan-2-yl]-N-[(2-methylphenyl)carbamothioyl]prop-2-enamide
CID 3882176
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-sulfanylphenyl)carbamothioyl]prop-2-enamide
CID 17103938
N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 4008388
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-piperidin-1-ylphenyl)carbamothioyl]prop-2-enamide
CID 17115713
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(2-fluorophenyl)carbamothioyl]prop-2-enamide
CID 22776381
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[3-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide
CID 17114339
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 17316377
N-[4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-3-methylbenzamide
CID 17315703
(E)-N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17274464
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(3,5-dichlorophenyl)carbamothioyl]prop-2-enamide
CID 23096087
(E)-N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17114338
(E)-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 26019872

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-methylphenyl)carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-methylphenyl)carbamothioyl]prop-2-enamide (CID 22779420) is (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-methylphenyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-methylphenyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-methylphenyl)carbamothioyl]prop-2-enamide is Cc1ccccc1NC(=S)NC(=O)/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1.
What is the InChIKey of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-methylphenyl)carbamothioyl]prop-2-enamide?
The InChIKey is SUKPJGFJOHWNCX-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H16Cl2N2O2S/c1-13-4-2-3-5-18(13)24-21(28)25-20(26)9-7-17-6-8-19(27-17)14-10-15(22)12-16(23)11-14/h2-12H,1H3,(H2,24,25,26,28)/b9-7+.
What are the key properties of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-methylphenyl)carbamothioyl]prop-2-enamide?
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-methylphenyl)carbamothioyl]prop-2-enamide has a molecular weight of 431.34 g/mol, XLogP of 6.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-methylphenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 22779420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).