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

C20H12Cl4N2O2S — CID 17113915

IUPAC(E)-N-[(2,3-dichlorophenyl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C20H12Cl4N2O2S/c21-11-4-7-13(15(23)10-11)17-8-5-12(28-17)6-9-18(27)26-20(29)25-16-3-1-2-14(22)19(16)24/h1-10H,(H2,25,26,27,29)/b9-6+
InChIKeyDUYXNDXKEJCFSP-RMKNXTFCSA-N
MW486.21 g/mol
LogP7.09
Rot. Bonds4

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

(E)-N-[(2,3-dichlorophenyl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 17113915) has the molecular formula C20H12Cl4N2O2S and a molecular weight of 486.21 g/mol. Its IUPAC name is (E)-N-[(2,3-dichlorophenyl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2,3-dichlorophenyl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
PubChem CID17113915
Molecular FormulaC20H12Cl4N2O2S
Molecular Weight486.21 g/mol
Exact Mass483.94
IUPAC Name(E)-N-[(2,3-dichlorophenyl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C20H12Cl4N2O2S/c21-11-4-7-13(15(23)10-11)17-8-5-12(28-17)6-9-18(27)26-20(29)25-16-3-1-2-14(22)19(16)24/h1-10H,(H2,25,26,27,29)/b9-6+
InChIKeyDUYXNDXKEJCFSP-RMKNXTFCSA-N
XLogP7.09
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.21
LogP ≤ 57.09
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'}

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Related Compounds

(E)-N-[(2-cyanophenyl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17103641
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]prop-2-enamide
CID 6112594
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 17317013
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 3996402
(E)-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17317204
2,4-dichloro-N-[4-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17315074
2-[[(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]benzoic acid
CID 17103608
2-chloro-5-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]benzoic acid
CID 17113954
(E)-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17316551
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-nitrophenyl)carbamothioyl]prop-2-enamide
CID 4531416
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[(2-methyl-1,3-dioxoisoindol-5-yl)carbamothioyl]prop-2-enamide
CID 17113950
(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]prop-2-enamide
CID 17103606

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2,3-dichlorophenyl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-[(2,3-dichlorophenyl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide (CID 17113915) is (E)-N-[(2,3-dichlorophenyl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(2,3-dichlorophenyl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[(2,3-dichlorophenyl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide is O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1cccc(Cl)c1Cl.
What is the InChIKey of (E)-N-[(2,3-dichlorophenyl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide?
The InChIKey is DUYXNDXKEJCFSP-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H12Cl4N2O2S/c21-11-4-7-13(15(23)10-11)17-8-5-12(28-17)6-9-18(27)26-20(29)25-16-3-1-2-14(22)19(16)24/h1-10H,(H2,25,26,27,29)/b9-6+.
What are the key properties of (E)-N-[(2,3-dichlorophenyl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide?
(E)-N-[(2,3-dichlorophenyl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 486.21 g/mol, XLogP of 7.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2,3-dichlorophenyl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 17113915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).