(E)-3-(4-methoxyphenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide

C16H15N3O2S — CID 920769

IUPAC(E)-3-(4-methoxyphenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)Nc2ccccn2)cc1
InChIInChI=1S/C16H15N3O2S/c1-21-13-8-5-12(6-9-13)7-10-15(20)19-16(22)18-14-4-2-3-11-17-14/h2-11H,1H3,(H2,17,18,19,20,22)/b10-7+
InChIKeyXURMRMOGLUXFMC-JXMROGBWSA-N
MW313.38 g/mol
LogP2.62
Rot. Bonds4

About (E)-3-(4-methoxyphenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide

(E)-3-(4-methoxyphenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide (PubChem CID 920769) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide
PubChem CID920769
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name(E)-3-(4-methoxyphenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)Nc2ccccn2)cc1
InChIInChI=1S/C16H15N3O2S/c1-21-13-8-5-12(6-9-13)7-10-15(20)19-16(22)18-14-4-2-3-11-17-14/h2-11H,1H3,(H2,17,18,19,20,22)/b10-7+
InChIKeyXURMRMOGLUXFMC-JXMROGBWSA-N
XLogP2.62
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.62
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-methoxyphenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide (CID 920769) is (E)-3-(4-methoxyphenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NC(=S)Nc2ccccn2)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide?
The InChIKey is XURMRMOGLUXFMC-JXMROGBWSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-21-13-8-5-12(6-9-13)7-10-15(20)19-16(22)18-14-4-2-3-11-17-14/h2-11H,1H3,(H2,17,18,19,20,22)/b10-7+.
What are the key properties of (E)-3-(4-methoxyphenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide?
(E)-3-(4-methoxyphenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide has a molecular weight of 313.38 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide is sourced from PubChem (CID 920769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).