(E)-3-(4-methoxyphenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide

C16H20N2O3S — CID 6276161

IUPAC(E)-3-(4-methoxyphenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)NCC2CCCO2)cc1
InChIInChI=1S/C16H20N2O3S/c1-20-13-7-4-12(5-8-13)6-9-15(19)18-16(22)17-11-14-3-2-10-21-14/h4-9,14H,2-3,10-11H2,1H3,(H2,17,18,19,22)/b9-6+
InChIKeyGDZFYLJPBLDKOU-RMKNXTFCSA-N
MW320.41 g/mol
LogP1.88
Rot. Bonds5

About (E)-3-(4-methoxyphenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide

(E)-3-(4-methoxyphenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide (PubChem CID 6276161) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide
PubChem CID6276161
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name(E)-3-(4-methoxyphenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)NCC2CCCO2)cc1
InChIInChI=1S/C16H20N2O3S/c1-20-13-7-4-12(5-8-13)6-9-15(19)18-16(22)17-11-14-3-2-10-21-14/h4-9,14H,2-3,10-11H2,1H3,(H2,17,18,19,22)/b9-6+
InChIKeyGDZFYLJPBLDKOU-RMKNXTFCSA-N
XLogP1.88
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 51.88
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-(4-methoxyphenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-methoxyphenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide (CID 6276161) is (E)-3-(4-methoxyphenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NC(=S)NCC2CCCO2)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide?
The InChIKey is GDZFYLJPBLDKOU-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-20-13-7-4-12(5-8-13)6-9-15(19)18-16(22)17-11-14-3-2-10-21-14/h4-9,14H,2-3,10-11H2,1H3,(H2,17,18,19,22)/b9-6+.
What are the key properties of (E)-3-(4-methoxyphenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide?
(E)-3-(4-methoxyphenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide has a molecular weight of 320.41 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide is sourced from PubChem (CID 6276161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).