ethyl 3-[(2-pent-4-enoylpyrazolidine-1-carbothioyl)amino]propanoate

C14H23N3O3S — CID 3856491

IUPACethyl 3-[(2-pent-4-enoylpyrazolidine-1-carbothioyl)amino]propanoate
SMILESC=CCCC(=O)N1CCCN1C(=S)NCCC(=O)OCC
InChIInChI=1S/C14H23N3O3S/c1-3-5-7-12(18)16-10-6-11-17(16)14(21)15-9-8-13(19)20-4-2/h3H,1,4-11H2,2H3,(H,15,21)
InChIKeyKVSKLFAYGYKJLH-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.23
Rot. Bonds7

About ethyl 3-[(2-pent-4-enoylpyrazolidine-1-carbothioyl)amino]propanoate

ethyl 3-[(2-pent-4-enoylpyrazolidine-1-carbothioyl)amino]propanoate (PubChem CID 3856491) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is ethyl 3-[(2-pent-4-enoylpyrazolidine-1-carbothioyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2-pent-4-enoylpyrazolidine-1-carbothioyl)amino]propanoate
PubChem CID3856491
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Nameethyl 3-[(2-pent-4-enoylpyrazolidine-1-carbothioyl)amino]propanoate
SMILESC=CCCC(=O)N1CCCN1C(=S)NCCC(=O)OCC
InChIInChI=1S/C14H23N3O3S/c1-3-5-7-12(18)16-10-6-11-17(16)14(21)15-9-8-13(19)20-4-2/h3H,1,4-11H2,2H3,(H,15,21)
InChIKeyKVSKLFAYGYKJLH-UHFFFAOYSA-N
XLogP1.23
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-pent-4-enoylpyrazolidine-1-carbothioyl)amino]propanoate?
The IUPAC name of ethyl 3-[(2-pent-4-enoylpyrazolidine-1-carbothioyl)amino]propanoate (CID 3856491) is ethyl 3-[(2-pent-4-enoylpyrazolidine-1-carbothioyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[(2-pent-4-enoylpyrazolidine-1-carbothioyl)amino]propanoate?
The canonical SMILES for ethyl 3-[(2-pent-4-enoylpyrazolidine-1-carbothioyl)amino]propanoate is C=CCCC(=O)N1CCCN1C(=S)NCCC(=O)OCC.
What is the InChIKey of ethyl 3-[(2-pent-4-enoylpyrazolidine-1-carbothioyl)amino]propanoate?
The InChIKey is KVSKLFAYGYKJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-3-5-7-12(18)16-10-6-11-17(16)14(21)15-9-8-13(19)20-4-2/h3H,1,4-11H2,2H3,(H,15,21).
What are the key properties of ethyl 3-[(2-pent-4-enoylpyrazolidine-1-carbothioyl)amino]propanoate?
ethyl 3-[(2-pent-4-enoylpyrazolidine-1-carbothioyl)amino]propanoate has a molecular weight of 313.42 g/mol, XLogP of 1.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-pent-4-enoylpyrazolidine-1-carbothioyl)amino]propanoate is sourced from PubChem (CID 3856491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).