(E)-N-(pyrrolidine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide

C12H14N2OS2 — CID 699909

IUPAC(E)-N-(pyrrolidine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)NC(=S)N1CCCC1
InChIInChI=1S/C12H14N2OS2/c15-11(6-5-10-4-3-9-17-10)13-12(16)14-7-1-2-8-14/h3-6,9H,1-2,7-8H2,(H,13,15,16)/b6-5+
InChIKeyZLLQJGVVAIGYGG-AATRIKPKSA-N
MW266.39 g/mol
LogP2.26
Rot. Bonds2

About (E)-N-(pyrrolidine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide

(E)-N-(pyrrolidine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 699909) has the molecular formula C12H14N2OS2 and a molecular weight of 266.39 g/mol. Its IUPAC name is (E)-N-(pyrrolidine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(pyrrolidine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide
PubChem CID699909
Molecular FormulaC12H14N2OS2
Molecular Weight266.39 g/mol
Exact Mass266.05
IUPAC Name(E)-N-(pyrrolidine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)NC(=S)N1CCCC1
InChIInChI=1S/C12H14N2OS2/c15-11(6-5-10-4-3-9-17-10)13-12(16)14-7-1-2-8-14/h3-6,9H,1-2,7-8H2,(H,13,15,16)/b6-5+
InChIKeyZLLQJGVVAIGYGG-AATRIKPKSA-N
XLogP2.26
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 52.26
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)-N-(pyrrolidine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-(pyrrolidine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide (CID 699909) is (E)-N-(pyrrolidine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-(pyrrolidine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-(pyrrolidine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide is O=C(/C=C/c1cccs1)NC(=S)N1CCCC1.
What is the InChIKey of (E)-N-(pyrrolidine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is ZLLQJGVVAIGYGG-AATRIKPKSA-N. The full InChI is InChI=1S/C12H14N2OS2/c15-11(6-5-10-4-3-9-17-10)13-12(16)14-7-1-2-8-14/h3-6,9H,1-2,7-8H2,(H,13,15,16)/b6-5+.
What are the key properties of (E)-N-(pyrrolidine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide?
(E)-N-(pyrrolidine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 266.39 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(pyrrolidine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 699909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).