(E)-N-(benzylcarbamothioyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide

C19H20N2O3S — CID 1380290

IUPAC(E)-N-(benzylcarbamothioyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)NCc2ccccc2)cc1OC
InChIInChI=1S/C19H20N2O3S/c1-23-16-10-8-14(12-17(16)24-2)9-11-18(22)21-19(25)20-13-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H2,20,21,22,25)/b11-9+
InChIKeyJHXBHOPLCXWIRT-PKNBQFBNSA-N
MW356.45 g/mol
LogP2.91
Rot. Bonds6

About (E)-N-(benzylcarbamothioyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide

(E)-N-(benzylcarbamothioyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 1380290) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is (E)-N-(benzylcarbamothioyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(benzylcarbamothioyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID1380290
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name(E)-N-(benzylcarbamothioyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)NCc2ccccc2)cc1OC
InChIInChI=1S/C19H20N2O3S/c1-23-16-10-8-14(12-17(16)24-2)9-11-18(22)21-19(25)20-13-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H2,20,21,22,25)/b11-9+
InChIKeyJHXBHOPLCXWIRT-PKNBQFBNSA-N
XLogP2.91
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.91
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-(2-methoxyphenoxy)ethylcarbamothioyl]prop-2-enamide
CID 2936829
(E)-N-benzyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188981
(E)-N-benzyl-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 8713217
N-[benzyl(methyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3334235
(E)-3-(3,4-dimethoxyphenyl)-N-[[(1S)-1-phenylethyl]carbamothioyl]prop-2-enamide
CID 7317957
(E)-N-benzyl-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 8713243
N-[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235714
N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]-3-phenylpropanamide
CID 17223157
N-[(carbamothioylamino)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3499087
N-[(4-acetamidophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 5230615
(Z)-3-(3,4-dimethoxyphenyl)-N-(propan-2-ylcarbamothioyl)prop-2-enamide
CID 93095178
methyl 2-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 93095175

Frequently Asked Questions

What is the IUPAC name of (E)-N-(benzylcarbamothioyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(benzylcarbamothioyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide (CID 1380290) is (E)-N-(benzylcarbamothioyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(benzylcarbamothioyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(benzylcarbamothioyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NC(=S)NCc2ccccc2)cc1OC.
What is the InChIKey of (E)-N-(benzylcarbamothioyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is JHXBHOPLCXWIRT-PKNBQFBNSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-23-16-10-8-14(12-17(16)24-2)9-11-18(22)21-19(25)20-13-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H2,20,21,22,25)/b11-9+.
What are the key properties of (E)-N-(benzylcarbamothioyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide?
(E)-N-(benzylcarbamothioyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 356.45 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(benzylcarbamothioyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 1380290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).