(E)-3-(furan-2-yl)-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide

C18H19N3O2S — CID 890674

IUPAC(E)-3-(furan-2-yl)-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide
SMILESO=C(/C=C/c1ccco1)NC(=S)Nc1ccccc1N1CCCC1
InChIInChI=1S/C18H19N3O2S/c22-17(10-9-14-6-5-13-23-14)20-18(24)19-15-7-1-2-8-16(15)21-11-3-4-12-21/h1-2,5-10,13H,3-4,11-12H2,(H2,19,20,22,24)/b10-9+
InChIKeyRERIJPPESJNIGQ-MDZDMXLPSA-N
MW341.44 g/mol
LogP3.41
Rot. Bonds4

About (E)-3-(furan-2-yl)-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide

(E)-3-(furan-2-yl)-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide (PubChem CID 890674) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is (E)-3-(furan-2-yl)-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(furan-2-yl)-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide
PubChem CID890674
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name(E)-3-(furan-2-yl)-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide
SMILESO=C(/C=C/c1ccco1)NC(=S)Nc1ccccc1N1CCCC1
InChIInChI=1S/C18H19N3O2S/c22-17(10-9-14-6-5-13-23-14)20-18(24)19-15-7-1-2-8-16(15)21-11-3-4-12-21/h1-2,5-10,13H,3-4,11-12H2,(H2,19,20,22,24)/b10-9+
InChIKeyRERIJPPESJNIGQ-MDZDMXLPSA-N
XLogP3.41
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(furan-2-yl)-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(furan-2-yl)-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide (CID 890674) is (E)-3-(furan-2-yl)-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(furan-2-yl)-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(furan-2-yl)-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide is O=C(/C=C/c1ccco1)NC(=S)Nc1ccccc1N1CCCC1.
What is the InChIKey of (E)-3-(furan-2-yl)-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide?
The InChIKey is RERIJPPESJNIGQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H19N3O2S/c22-17(10-9-14-6-5-13-23-14)20-18(24)19-15-7-1-2-8-16(15)21-11-3-4-12-21/h1-2,5-10,13H,3-4,11-12H2,(H2,19,20,22,24)/b10-9+.
What are the key properties of (E)-3-(furan-2-yl)-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide?
(E)-3-(furan-2-yl)-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide has a molecular weight of 341.44 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-2-yl)-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 890674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).