3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(pyrrolidine-1-carbothioyl)prop-2-enamide

C18H16Cl2N2O2S — CID 3507107

IUPAC3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(pyrrolidine-1-carbothioyl)prop-2-enamide
SMILESO=C(C=Cc1ccc(-c2cccc(Cl)c2Cl)o1)NC(=S)N1CCCC1
InChIInChI=1S/C18H16Cl2N2O2S/c19-14-5-3-4-13(17(14)20)15-8-6-12(24-15)7-9-16(23)21-18(25)22-10-1-2-11-22/h3-9H,1-2,10-11H2,(H,21,23,25)
InChIKeyDOCWGAAPDRDXHX-UHFFFAOYSA-N
MW395.31 g/mol
LogP4.76
Rot. Bonds3

About 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(pyrrolidine-1-carbothioyl)prop-2-enamide

3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(pyrrolidine-1-carbothioyl)prop-2-enamide (PubChem CID 3507107) has the molecular formula C18H16Cl2N2O2S and a molecular weight of 395.31 g/mol. Its IUPAC name is 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(pyrrolidine-1-carbothioyl)prop-2-enamide.

Molecular Properties

Compound Name3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(pyrrolidine-1-carbothioyl)prop-2-enamide
PubChem CID3507107
Molecular FormulaC18H16Cl2N2O2S
Molecular Weight395.31 g/mol
Exact Mass394.03
IUPAC Name3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(pyrrolidine-1-carbothioyl)prop-2-enamide
SMILESO=C(C=Cc1ccc(-c2cccc(Cl)c2Cl)o1)NC(=S)N1CCCC1
InChIInChI=1S/C18H16Cl2N2O2S/c19-14-5-3-4-13(17(14)20)15-8-6-12(24-15)7-9-16(23)21-18(25)22-10-1-2-11-22/h3-9H,1-2,10-11H2,(H,21,23,25)
InChIKeyDOCWGAAPDRDXHX-UHFFFAOYSA-N
XLogP4.76
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.31
LogP ≤ 54.76
H-Bond Donors ≤ 51
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-carbamothioyl-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 132591100
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 3996402
2-[[(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]benzoic acid
CID 17103608
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-morpholin-4-ylphenyl)carbamothioyl]prop-2-enamide
CID 3349871
N-[(4-tert-butylphenyl)carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 4264015
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-nitrophenyl)carbamothioyl]prop-2-enamide
CID 4531416
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[4-(dimethylamino)phenyl]carbamothioyl]prop-2-enamide
CID 3910951
(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]prop-2-enamide
CID 17103606
(Z)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 94034259
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 3377513
N-[4-[3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoylcarbamothioylamino]phenyl]butanamide
CID 5202888
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)prop-2-enamide
CID 5217579

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(pyrrolidine-1-carbothioyl)prop-2-enamide?
The IUPAC name of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(pyrrolidine-1-carbothioyl)prop-2-enamide (CID 3507107) is 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(pyrrolidine-1-carbothioyl)prop-2-enamide.
What is the SMILES notation for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(pyrrolidine-1-carbothioyl)prop-2-enamide?
The canonical SMILES for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(pyrrolidine-1-carbothioyl)prop-2-enamide is O=C(C=Cc1ccc(-c2cccc(Cl)c2Cl)o1)NC(=S)N1CCCC1.
What is the InChIKey of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(pyrrolidine-1-carbothioyl)prop-2-enamide?
The InChIKey is DOCWGAAPDRDXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O2S/c19-14-5-3-4-13(17(14)20)15-8-6-12(24-15)7-9-16(23)21-18(25)22-10-1-2-11-22/h3-9H,1-2,10-11H2,(H,21,23,25).
What are the key properties of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(pyrrolidine-1-carbothioyl)prop-2-enamide?
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(pyrrolidine-1-carbothioyl)prop-2-enamide has a molecular weight of 395.31 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(pyrrolidine-1-carbothioyl)prop-2-enamide is sourced from PubChem (CID 3507107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).