3-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide

C17H22N2O4S — CID 5231123

IUPAC3-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NC(=S)NCC2CCCO2)cc1OC
InChIInChI=1S/C17H22N2O4S/c1-21-14-7-5-12(10-15(14)22-2)6-8-16(20)19-17(24)18-11-13-4-3-9-23-13/h5-8,10,13H,3-4,9,11H2,1-2H3,(H2,18,19,20,24)
InChIKeyPXPKDEIBHUOLNJ-UHFFFAOYSA-N
MW350.44 g/mol
LogP1.89
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide

3-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide (PubChem CID 5231123) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide
PubChem CID5231123
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name3-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NC(=S)NCC2CCCO2)cc1OC
InChIInChI=1S/C17H22N2O4S/c1-21-14-7-5-12(10-15(14)22-2)6-8-16(20)19-17(24)18-11-13-4-3-9-23-13/h5-8,10,13H,3-4,9,11H2,1-2H3,(H2,18,19,20,24)
InChIKeyPXPKDEIBHUOLNJ-UHFFFAOYSA-N
XLogP1.89
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966220
3-(3,4-dimethoxyphenyl)-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]prop-2-enamide
CID 55708051
3-(3,4-dimethoxyphenyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide
CID 4957942
(Z)-3-(3,4-dimethoxyphenyl)-N-(propan-2-ylcarbamothioyl)prop-2-enamide
CID 93095178
N-(cyclohexylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1122315
[2-methoxy-4-[(oxolan-2-ylmethylcarbamothioylhydrazinylidene)methyl]phenyl] 3,5-dimethoxybenzoate
CID 3888767
(E)-N-(benzylcarbamothioyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1380290
2-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 55415663
(E)-3-(2-chlorophenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide
CID 6134033
N-[(4-acetamidophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 5230615
N-[(carbamothioylamino)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3499087
(E)-3-(2-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 895784

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide (CID 5231123) is 3-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide is COc1ccc(C=CC(=O)NC(=S)NCC2CCCO2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide?
The InChIKey is PXPKDEIBHUOLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-21-14-7-5-12(10-15(14)22-2)6-8-16(20)19-17(24)18-11-13-4-3-9-23-13/h5-8,10,13H,3-4,9,11H2,1-2H3,(H2,18,19,20,24).
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide?
3-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide has a molecular weight of 350.44 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide is sourced from PubChem (CID 5231123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).