5-[2-(1-ethylpyrrolidin-2-ylidene)ethylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C14H19N3O2S — CID 53430894

IUPAC5-[2-(1-ethylpyrrolidin-2-ylidene)ethylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1CCCC1=CC=C1C(=O)N(C)C(=S)N(C)C1=O
InChIInChI=1S/C14H19N3O2S/c1-4-17-9-5-6-10(17)7-8-11-12(18)15(2)14(20)16(3)13(11)19/h7-8H,4-6,9H2,1-3H3
InChIKeyKLYFADFDIJGCMP-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.13
Rot. Bonds2

About 5-[2-(1-ethylpyrrolidin-2-ylidene)ethylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[2-(1-ethylpyrrolidin-2-ylidene)ethylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 53430894) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 5-[2-(1-ethylpyrrolidin-2-ylidene)ethylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[2-(1-ethylpyrrolidin-2-ylidene)ethylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID53430894
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name5-[2-(1-ethylpyrrolidin-2-ylidene)ethylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1CCCC1=CC=C1C(=O)N(C)C(=S)N(C)C1=O
InChIInChI=1S/C14H19N3O2S/c1-4-17-9-5-6-10(17)7-8-11-12(18)15(2)14(20)16(3)13(11)19/h7-8H,4-6,9H2,1-3H3
InChIKeyKLYFADFDIJGCMP-UHFFFAOYSA-N
XLogP1.13
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-ethylpyrrolidin-2-ylidene)ethylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[2-(1-ethylpyrrolidin-2-ylidene)ethylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 53430894) is 5-[2-(1-ethylpyrrolidin-2-ylidene)ethylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[2-(1-ethylpyrrolidin-2-ylidene)ethylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[2-(1-ethylpyrrolidin-2-ylidene)ethylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1CCCC1=CC=C1C(=O)N(C)C(=S)N(C)C1=O.
What is the InChIKey of 5-[2-(1-ethylpyrrolidin-2-ylidene)ethylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is KLYFADFDIJGCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-4-17-9-5-6-10(17)7-8-11-12(18)15(2)14(20)16(3)13(11)19/h7-8H,4-6,9H2,1-3H3.
What are the key properties of 5-[2-(1-ethylpyrrolidin-2-ylidene)ethylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[2-(1-ethylpyrrolidin-2-ylidene)ethylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 293.39 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-ethylpyrrolidin-2-ylidene)ethylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 53430894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).