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

C16H20N2O3S — CID 4002588

IUPAC3-(2-methoxyphenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide
SMILESCOc1ccccc1C=CC(=O)NC(=S)NCC1CCCO1
InChIInChI=1S/C16H20N2O3S/c1-20-14-7-3-2-5-12(14)8-9-15(19)18-16(22)17-11-13-6-4-10-21-13/h2-3,5,7-9,13H,4,6,10-11H2,1H3,(H2,17,18,19,22)
InChIKeyAEIKPCUHXPYZKF-UHFFFAOYSA-N
MW320.41 g/mol
LogP1.88
Rot. Bonds5

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

3-(2-methoxyphenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide (PubChem CID 4002588) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide
PubChem CID4002588
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name3-(2-methoxyphenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide
SMILESCOc1ccccc1C=CC(=O)NC(=S)NCC1CCCO1
InChIInChI=1S/C16H20N2O3S/c1-20-14-7-3-2-5-12(14)8-9-15(19)18-16(22)17-11-13-6-4-10-21-13/h2-3,5,7-9,13H,4,6,10-11H2,1H3,(H2,17,18,19,22)
InChIKeyAEIKPCUHXPYZKF-UHFFFAOYSA-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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Related Compounds

(2E)-3-(2-methoxyphenyl)-N-(morpholin-4-ylcarbonothioyl)prop-2-enamide
CID 969022
N-cyclohexyl-N'-[3-(2-methoxyphenyl)acryloyl]-N-methylthiourea
CID 1792263
1-(4-Methoxybenzoyl)-3-[(oxolan-2-yl)methyl]thiourea
CID 2928227
(E)-3-(4-methoxyphenyl)-N-(((tetrahydrofuran-2-yl)methyl)carbamothioyl)acrylamide
CID 6276161
5-(2-Methoxybenzylidene)-3-(tetrahydro-2-furanylmethyl)-2-thioxo-4-imidazolidinone
CID 6523672
3-(4-Methoxy-phenyl)-N-(morpholine-4-carbothioyl)-acrylamide
CID 812577
(2E)-2-Cyano-3-(2-methoxyphenyl)-N-[(oxolan-2-YL)methyl]prop-2-enamide
CID 5760255
N-isopropyl-N'-[3-(2-methoxyphenyl)acryloyl]thiourea
CID 1791629
(E)-3-(2-methoxyphenyl)-N-(((tetrahydrofuran-2-yl)methyl)carbamothioyl)acrylamide
CID 5983342
3-(2,5-dimethoxyphenyl)-N-(tetrahydro-2-furanylmethyl)acrylamide
CID 5350201
N-[2-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)ethyl]acetamide
CID 47172285
(2E)-3-(2-methoxyphenyl)-N-(pyrrolidin-1-ylcarbonothioyl)prop-2-enamide
CID 958662

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide?
The IUPAC name of 3-(2-methoxyphenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide (CID 4002588) is 3-(2-methoxyphenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide.
What is the SMILES notation for 3-(2-methoxyphenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide?
The canonical SMILES for 3-(2-methoxyphenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide is COc1ccccc1C=CC(=O)NC(=S)NCC1CCCO1.
What is the InChIKey of 3-(2-methoxyphenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide?
The InChIKey is AEIKPCUHXPYZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-20-14-7-3-2-5-12(14)8-9-15(19)18-16(22)17-11-13-6-4-10-21-13/h2-3,5,7-9,13H,4,6,10-11H2,1H3,(H2,17,18,19,22).
What are the key properties of 3-(2-methoxyphenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide?
3-(2-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 3-(2-methoxyphenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide is sourced from PubChem (CID 4002588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).