(E)-N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide

C16H16N2O4S — CID 885243

IUPAC(E)-N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
SMILESCOc1ccc(NC(=S)NC(=O)/C=C/c2ccco2)c(OC)c1
InChIInChI=1S/C16H16N2O4S/c1-20-12-5-7-13(14(10-12)21-2)17-16(23)18-15(19)8-6-11-4-3-9-22-11/h3-10H,1-2H3,(H2,17,18,19,23)/b8-6+
InChIKeyXLVYLCMDEIQVSF-SOFGYWHQSA-N
MW332.38 g/mol
LogP2.82
Rot. Bonds5

About (E)-N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide

(E)-N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 885243) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is (E)-N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
PubChem CID885243
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name(E)-N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
SMILESCOc1ccc(NC(=S)NC(=O)/C=C/c2ccco2)c(OC)c1
InChIInChI=1S/C16H16N2O4S/c1-20-12-5-7-13(14(10-12)21-2)17-16(23)18-15(19)8-6-11-4-3-9-22-11/h3-10H,1-2H3,(H2,17,18,19,23)/b8-6+
InChIKeyXLVYLCMDEIQVSF-SOFGYWHQSA-N
XLogP2.82
TPSA72.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.82
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

N-(2,4-dimethoxyphenyl)-3-(furan-2-yl)prop-2-enamide
CID 2921877
3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]-4-methoxybenzoic acid
CID 17099408
(E)-3-(furan-2-yl)-N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 884035
3-(furan-2-yl)-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]prop-2-enamide
CID 884048
methyl 2-[3-(furan-2-yl)prop-2-enoylamino]-5-methoxybenzoate
CID 75269063
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2,4-dimethoxyphenyl)carbamothioyl]prop-2-enamide
CID 3646960
N-(2-ethoxy-5-methoxyphenyl)-3-(furan-2-yl)prop-2-enamide
CID 72687447
(E)-3-(furan-2-yl)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]prop-2-enamide
CID 884378
N-[(3,4-dimethylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 884086
(E)-N-[(2-fluoro-4-iodophenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 22776560
methyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]carbamate
CID 6134787
3-(furan-2-yl)-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide
CID 2921138

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide (CID 885243) is (E)-N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide is COc1ccc(NC(=S)NC(=O)/C=C/c2ccco2)c(OC)c1.
What is the InChIKey of (E)-N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The InChIKey is XLVYLCMDEIQVSF-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-20-12-5-7-13(14(10-12)21-2)17-16(23)18-15(19)8-6-11-4-3-9-22-11/h3-10H,1-2H3,(H2,17,18,19,23)/b8-6+.
What are the key properties of (E)-N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
(E)-N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 332.38 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 885243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).