(E)-3-(3,4-dimethoxyphenyl)-N-[(2-fluoro-4-methylphenyl)carbamothioyl]prop-2-enamide

C19H19FN2O3S — CID 1473234

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-[(2-fluoro-4-methylphenyl)carbamothioyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(C)cc2F)cc1OC
InChIInChI=1S/C19H19FN2O3S/c1-12-4-7-15(14(20)10-12)21-19(26)22-18(23)9-6-13-5-8-16(24-2)17(11-13)25-3/h4-11H,1-3H3,(H2,21,22,23,26)/b9-6+
InChIKeyMAUFMUIPMYEFGS-RMKNXTFCSA-N
MW374.44 g/mol
LogP3.68
Rot. Bonds5

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

(E)-3-(3,4-dimethoxyphenyl)-N-[(2-fluoro-4-methylphenyl)carbamothioyl]prop-2-enamide (PubChem CID 1473234) has the molecular formula C19H19FN2O3S and a molecular weight of 374.44 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-[(2-fluoro-4-methylphenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-[(2-fluoro-4-methylphenyl)carbamothioyl]prop-2-enamide
PubChem CID1473234
Molecular FormulaC19H19FN2O3S
Molecular Weight374.44 g/mol
Exact Mass374.11
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-[(2-fluoro-4-methylphenyl)carbamothioyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(C)cc2F)cc1OC
InChIInChI=1S/C19H19FN2O3S/c1-12-4-7-15(14(20)10-12)21-19(26)22-18(23)9-6-13-5-8-16(24-2)17(11-13)25-3/h4-11H,1-3H3,(H2,21,22,23,26)/b9-6+
InChIKeyMAUFMUIPMYEFGS-RMKNXTFCSA-N
XLogP3.68
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.68
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

3-(3,4-dimethoxyphenyl)-N-[(2,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 5230954
(E)-3-(3,4-dimethoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]prop-2-enamide
CID 6308317
3-(3,4-dimethoxyphenyl)-N-[(3,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 5230953
(E)-3-(3,4-dimethoxyphenyl)-N-[(2,4,6-trimethylphenyl)carbamothioyl]prop-2-enamide
CID 6308412
(E)-N-(2-fluoro-4-methylphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 26699608
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-fluoro-4-methylphenyl)prop-2-enamide
CID 26683538
N-[(4-acetamidophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 5230615
N-[(2,4-dimethylphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 920780
methyl 2-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 93095175
(E)-N-(2-fluoro-4-methylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 26522932
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 960081
(E)-N-[(3-acetamido-4-methylphenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 54777402

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[(2-fluoro-4-methylphenyl)carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[(2-fluoro-4-methylphenyl)carbamothioyl]prop-2-enamide (CID 1473234) is (E)-3-(3,4-dimethoxyphenyl)-N-[(2-fluoro-4-methylphenyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-[(2-fluoro-4-methylphenyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-[(2-fluoro-4-methylphenyl)carbamothioyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(C)cc2F)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-[(2-fluoro-4-methylphenyl)carbamothioyl]prop-2-enamide?
The InChIKey is MAUFMUIPMYEFGS-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H19FN2O3S/c1-12-4-7-15(14(20)10-12)21-19(26)22-18(23)9-6-13-5-8-16(24-2)17(11-13)25-3/h4-11H,1-3H3,(H2,21,22,23,26)/b9-6+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-[(2-fluoro-4-methylphenyl)carbamothioyl]prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-[(2-fluoro-4-methylphenyl)carbamothioyl]prop-2-enamide has a molecular weight of 374.44 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-[(2-fluoro-4-methylphenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 1473234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).