(E)-3-(5-methylfuran-2-yl)-N-(4-methylpiperidine-1-carbothioyl)prop-2-enamide

C15H20N2O2S — CID 922634

IUPAC(E)-3-(5-methylfuran-2-yl)-N-(4-methylpiperidine-1-carbothioyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NC(=S)N2CCC(C)CC2)o1
InChIInChI=1S/C15H20N2O2S/c1-11-7-9-17(10-8-11)15(20)16-14(18)6-5-13-4-3-12(2)19-13/h3-6,11H,7-10H2,1-2H3,(H,16,18,20)/b6-5+
InChIKeyIGQKAAOPOQRDIJ-AATRIKPKSA-N
MW292.40 g/mol
LogP2.73
Rot. Bonds2

About (E)-3-(5-methylfuran-2-yl)-N-(4-methylpiperidine-1-carbothioyl)prop-2-enamide

(E)-3-(5-methylfuran-2-yl)-N-(4-methylpiperidine-1-carbothioyl)prop-2-enamide (PubChem CID 922634) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is (E)-3-(5-methylfuran-2-yl)-N-(4-methylpiperidine-1-carbothioyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-methylfuran-2-yl)-N-(4-methylpiperidine-1-carbothioyl)prop-2-enamide
PubChem CID922634
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name(E)-3-(5-methylfuran-2-yl)-N-(4-methylpiperidine-1-carbothioyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NC(=S)N2CCC(C)CC2)o1
InChIInChI=1S/C15H20N2O2S/c1-11-7-9-17(10-8-11)15(20)16-14(18)6-5-13-4-3-12(2)19-13/h3-6,11H,7-10H2,1-2H3,(H,16,18,20)/b6-5+
InChIKeyIGQKAAOPOQRDIJ-AATRIKPKSA-N
XLogP2.73
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.73
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-methylfuran-2-yl)-N-(4-methylpiperidine-1-carbothioyl)prop-2-enamide?
The IUPAC name of (E)-3-(5-methylfuran-2-yl)-N-(4-methylpiperidine-1-carbothioyl)prop-2-enamide (CID 922634) is (E)-3-(5-methylfuran-2-yl)-N-(4-methylpiperidine-1-carbothioyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-methylfuran-2-yl)-N-(4-methylpiperidine-1-carbothioyl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-methylfuran-2-yl)-N-(4-methylpiperidine-1-carbothioyl)prop-2-enamide is Cc1ccc(/C=C/C(=O)NC(=S)N2CCC(C)CC2)o1.
What is the InChIKey of (E)-3-(5-methylfuran-2-yl)-N-(4-methylpiperidine-1-carbothioyl)prop-2-enamide?
The InChIKey is IGQKAAOPOQRDIJ-AATRIKPKSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-11-7-9-17(10-8-11)15(20)16-14(18)6-5-13-4-3-12(2)19-13/h3-6,11H,7-10H2,1-2H3,(H,16,18,20)/b6-5+.
What are the key properties of (E)-3-(5-methylfuran-2-yl)-N-(4-methylpiperidine-1-carbothioyl)prop-2-enamide?
(E)-3-(5-methylfuran-2-yl)-N-(4-methylpiperidine-1-carbothioyl)prop-2-enamide has a molecular weight of 292.40 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-methylfuran-2-yl)-N-(4-methylpiperidine-1-carbothioyl)prop-2-enamide is sourced from PubChem (CID 922634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).