(E)-3-(3,4-dimethoxyphenyl)-N-(4-methylphenyl)prop-2-enethioamide

C18H19NO2S — CID 141444154

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-(4-methylphenyl)prop-2-enethioamide
SMILESCOc1ccc(/C=C/C(=S)Nc2ccc(C)cc2)cc1OC
InChIInChI=1S/C18H19NO2S/c1-13-4-8-15(9-5-13)19-18(22)11-7-14-6-10-16(20-2)17(12-14)21-3/h4-12H,1-3H3,(H,19,22)/b11-7+
InChIKeySKCGOWYXPQROAM-YRNVUSSQSA-N
MW313.42 g/mol
LogP4.46
Rot. Bonds5

About (E)-3-(3,4-dimethoxyphenyl)-N-(4-methylphenyl)prop-2-enethioamide

(E)-3-(3,4-dimethoxyphenyl)-N-(4-methylphenyl)prop-2-enethioamide (PubChem CID 141444154) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-(4-methylphenyl)prop-2-enethioamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-(4-methylphenyl)prop-2-enethioamide
PubChem CID141444154
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-(4-methylphenyl)prop-2-enethioamide
SMILESCOc1ccc(/C=C/C(=S)Nc2ccc(C)cc2)cc1OC
InChIInChI=1S/C18H19NO2S/c1-13-4-8-15(9-5-13)19-18(22)11-7-14-6-10-16(20-2)17(12-14)21-3/h4-12H,1-3H3,(H,19,22)/b11-7+
InChIKeySKCGOWYXPQROAM-YRNVUSSQSA-N
XLogP4.46
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 54.46
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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Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]prop-2-enamide
CID 6308317
(E)-N-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)prop-2-enamide
CID 967235
N-[(4-acetamidophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 5230615
N-[4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]acetamide
CID 141461725
3-(3,4-dimethoxyphenyl)-N-[(3,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 5230953
N-(4-acetamidophenyl)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 3454977
(E)-3-(4-but-3-en-2-yloxy-3-methoxyphenyl)-N-(4-methylphenyl)prop-2-enamide
CID 122498377
1-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 3960208
(E)-N-(4-tert-butylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 7914176
3-(3,4-dimethoxyphenyl)-N-[(2,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 5230954
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
(E)-3-(3,4-dimethoxyphenyl)-N-[(2,4,6-trimethylphenyl)carbamothioyl]prop-2-enamide
CID 6308412

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-(4-methylphenyl)prop-2-enethioamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-(4-methylphenyl)prop-2-enethioamide (CID 141444154) is (E)-3-(3,4-dimethoxyphenyl)-N-(4-methylphenyl)prop-2-enethioamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-(4-methylphenyl)prop-2-enethioamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-(4-methylphenyl)prop-2-enethioamide is COc1ccc(/C=C/C(=S)Nc2ccc(C)cc2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-(4-methylphenyl)prop-2-enethioamide?
The InChIKey is SKCGOWYXPQROAM-YRNVUSSQSA-N. The full InChI is InChI=1S/C18H19NO2S/c1-13-4-8-15(9-5-13)19-18(22)11-7-14-6-10-16(20-2)17(12-14)21-3/h4-12H,1-3H3,(H,19,22)/b11-7+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-(4-methylphenyl)prop-2-enethioamide?
(E)-3-(3,4-dimethoxyphenyl)-N-(4-methylphenyl)prop-2-enethioamide has a molecular weight of 313.42 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-(4-methylphenyl)prop-2-enethioamide is sourced from PubChem (CID 141444154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).