(E)-3-(furan-2-yl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide

C13H11N3O2S — CID 951354

IUPAC(E)-3-(furan-2-yl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide
SMILESO=C(/C=C/c1ccco1)NC(=S)Nc1ccccn1
InChIInChI=1S/C13H11N3O2S/c17-12(7-6-10-4-3-9-18-10)16-13(19)15-11-5-1-2-8-14-11/h1-9H,(H2,14,15,16,17,19)/b7-6+
InChIKeyXJXHAKMVUWYEJV-VOTSOKGWSA-N
MW273.32 g/mol
LogP2.20
Rot. Bonds3

About (E)-3-(furan-2-yl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide

(E)-3-(furan-2-yl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide (PubChem CID 951354) has the molecular formula C13H11N3O2S and a molecular weight of 273.32 g/mol. Its IUPAC name is (E)-3-(furan-2-yl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(furan-2-yl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide
PubChem CID951354
Molecular FormulaC13H11N3O2S
Molecular Weight273.32 g/mol
Exact Mass273.06
IUPAC Name(E)-3-(furan-2-yl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide
SMILESO=C(/C=C/c1ccco1)NC(=S)Nc1ccccn1
InChIInChI=1S/C13H11N3O2S/c17-12(7-6-10-4-3-9-18-10)16-13(19)15-11-5-1-2-8-14-11/h1-9H,(H2,14,15,16,17,19)/b7-6+
InChIKeyXJXHAKMVUWYEJV-VOTSOKGWSA-N
XLogP2.20
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 52.20
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-(furan-2-yl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide?
The IUPAC name of (E)-3-(furan-2-yl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide (CID 951354) is (E)-3-(furan-2-yl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(furan-2-yl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide?
The canonical SMILES for (E)-3-(furan-2-yl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide is O=C(/C=C/c1ccco1)NC(=S)Nc1ccccn1.
What is the InChIKey of (E)-3-(furan-2-yl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide?
The InChIKey is XJXHAKMVUWYEJV-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H11N3O2S/c17-12(7-6-10-4-3-9-18-10)16-13(19)15-11-5-1-2-8-14-11/h1-9H,(H2,14,15,16,17,19)/b7-6+.
What are the key properties of (E)-3-(furan-2-yl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide?
(E)-3-(furan-2-yl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide has a molecular weight of 273.32 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-2-yl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide is sourced from PubChem (CID 951354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).