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

C20H14Cl2N2O2S2 — CID 17103938

IUPAC(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-sulfanylphenyl)carbamothioyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1ccccc1S
InChIInChI=1S/C20H14Cl2N2O2S2/c21-13-9-12(10-14(22)11-13)17-7-5-15(26-17)6-8-19(25)24-20(28)23-16-3-1-2-4-18(16)27/h1-11,27H,(H2,23,24,25,28)/b8-6+
InChIKeyLEVIEOSXKBPZDU-SOFGYWHQSA-N
MW449.38 g/mol
LogP6.07
Rot. Bonds4

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

(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-sulfanylphenyl)carbamothioyl]prop-2-enamide (PubChem CID 17103938) has the molecular formula C20H14Cl2N2O2S2 and a molecular weight of 449.38 g/mol. Its IUPAC name is (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-sulfanylphenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-sulfanylphenyl)carbamothioyl]prop-2-enamide
PubChem CID17103938
Molecular FormulaC20H14Cl2N2O2S2
Molecular Weight449.38 g/mol
Exact Mass447.99
IUPAC Name(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-sulfanylphenyl)carbamothioyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1ccccc1S
InChIInChI=1S/C20H14Cl2N2O2S2/c21-13-9-12(10-14(22)11-13)17-7-5-15(26-17)6-8-19(25)24-20(28)23-16-3-1-2-4-18(16)27/h1-11,27H,(H2,23,24,25,28)/b8-6+
InChIKeyLEVIEOSXKBPZDU-SOFGYWHQSA-N
XLogP6.07
TPSA54.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.38
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-methylphenyl)carbamothioyl]prop-2-enamide
CID 22779420
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-piperidin-1-ylphenyl)carbamothioyl]prop-2-enamide
CID 17115713
3-[5-(4-chlorophenyl)furan-2-yl]-N-[(2-methylphenyl)carbamothioyl]prop-2-enamide
CID 3882176
(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
(E)-N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17315791
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[3-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide
CID 17114339
(E)-N-(2-bromophenyl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 22780629
2-chloro-4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]benzoic acid
CID 17114395
N-[(2-butan-2-ylphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 5224357
(E)-N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17315781
N-[4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-3-methylbenzamide
CID 17315703

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-sulfanylphenyl)carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-sulfanylphenyl)carbamothioyl]prop-2-enamide (CID 17103938) is (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-sulfanylphenyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-sulfanylphenyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-sulfanylphenyl)carbamothioyl]prop-2-enamide is O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1ccccc1S.
What is the InChIKey of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-sulfanylphenyl)carbamothioyl]prop-2-enamide?
The InChIKey is LEVIEOSXKBPZDU-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H14Cl2N2O2S2/c21-13-9-12(10-14(22)11-13)17-7-5-15(26-17)6-8-19(25)24-20(28)23-16-3-1-2-4-18(16)27/h1-11,27H,(H2,23,24,25,28)/b8-6+.
What are the key properties of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-sulfanylphenyl)carbamothioyl]prop-2-enamide?
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-sulfanylphenyl)carbamothioyl]prop-2-enamide has a molecular weight of 449.38 g/mol, XLogP of 6.07, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-sulfanylphenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 17103938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).