(E)-3-(2-methoxyphenyl)-N-(pyrrolidine-1-carbothioyl)prop-2-enamide

C15H18N2O2S — CID 958662

IUPAC(E)-3-(2-methoxyphenyl)-N-(pyrrolidine-1-carbothioyl)prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)NC(=S)N1CCCC1
InChIInChI=1S/C15H18N2O2S/c1-19-13-7-3-2-6-12(13)8-9-14(18)16-15(20)17-10-4-5-11-17/h2-3,6-9H,4-5,10-11H2,1H3,(H,16,18,20)/b9-8+
InChIKeyHCVGLWSZFVZZDG-CMDGGOBGSA-N
MW290.39 g/mol
LogP2.21
Rot. Bonds3

About (E)-3-(2-methoxyphenyl)-N-(pyrrolidine-1-carbothioyl)prop-2-enamide

(E)-3-(2-methoxyphenyl)-N-(pyrrolidine-1-carbothioyl)prop-2-enamide (PubChem CID 958662) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is (E)-3-(2-methoxyphenyl)-N-(pyrrolidine-1-carbothioyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-methoxyphenyl)-N-(pyrrolidine-1-carbothioyl)prop-2-enamide
PubChem CID958662
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name(E)-3-(2-methoxyphenyl)-N-(pyrrolidine-1-carbothioyl)prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)NC(=S)N1CCCC1
InChIInChI=1S/C15H18N2O2S/c1-19-13-7-3-2-6-12(13)8-9-14(18)16-15(20)17-10-4-5-11-17/h2-3,6-9H,4-5,10-11H2,1H3,(H,16,18,20)/b9-8+
InChIKeyHCVGLWSZFVZZDG-CMDGGOBGSA-N
XLogP2.21
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.21
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methoxyphenyl)-N-(pyrrolidine-1-carbothioyl)prop-2-enamide?
The IUPAC name of (E)-3-(2-methoxyphenyl)-N-(pyrrolidine-1-carbothioyl)prop-2-enamide (CID 958662) is (E)-3-(2-methoxyphenyl)-N-(pyrrolidine-1-carbothioyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-methoxyphenyl)-N-(pyrrolidine-1-carbothioyl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-methoxyphenyl)-N-(pyrrolidine-1-carbothioyl)prop-2-enamide is COc1ccccc1/C=C/C(=O)NC(=S)N1CCCC1.
What is the InChIKey of (E)-3-(2-methoxyphenyl)-N-(pyrrolidine-1-carbothioyl)prop-2-enamide?
The InChIKey is HCVGLWSZFVZZDG-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-19-13-7-3-2-6-12(13)8-9-14(18)16-15(20)17-10-4-5-11-17/h2-3,6-9H,4-5,10-11H2,1H3,(H,16,18,20)/b9-8+.
What are the key properties of (E)-3-(2-methoxyphenyl)-N-(pyrrolidine-1-carbothioyl)prop-2-enamide?
(E)-3-(2-methoxyphenyl)-N-(pyrrolidine-1-carbothioyl)prop-2-enamide has a molecular weight of 290.39 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methoxyphenyl)-N-(pyrrolidine-1-carbothioyl)prop-2-enamide is sourced from PubChem (CID 958662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).