1,3-diethyl-5-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C15H21N3O2S — CID 58900942

IUPAC1,3-diethyl-5-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=C/C=C2\CCCN2C)C(=O)N(CC)C1=S
InChIInChI=1S/C15H21N3O2S/c1-4-17-13(19)12(14(20)18(5-2)15(17)21)9-8-11-7-6-10-16(11)3/h8-9H,4-7,10H2,1-3H3/b11-8+
InChIKeyHZGMFUKWQVHREH-DHZHZOJOSA-N
MW307.42 g/mol
LogP1.52
Rot. Bonds3

About 1,3-diethyl-5-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1,3-diethyl-5-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 58900942) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 1,3-diethyl-5-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1,3-diethyl-5-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID58900942
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name1,3-diethyl-5-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=C/C=C2\CCCN2C)C(=O)N(CC)C1=S
InChIInChI=1S/C15H21N3O2S/c1-4-17-13(19)12(14(20)18(5-2)15(17)21)9-8-11-7-6-10-16(11)3/h8-9H,4-7,10H2,1-3H3/b11-8+
InChIKeyHZGMFUKWQVHREH-DHZHZOJOSA-N
XLogP1.52
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.52
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 1,3-diethyl-5-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1,3-diethyl-5-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 58900942) is 1,3-diethyl-5-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1,3-diethyl-5-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1,3-diethyl-5-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)C(=C/C=C2\CCCN2C)C(=O)N(CC)C1=S.
What is the InChIKey of 1,3-diethyl-5-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is HZGMFUKWQVHREH-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-4-17-13(19)12(14(20)18(5-2)15(17)21)9-8-11-7-6-10-16(11)3/h8-9H,4-7,10H2,1-3H3/b11-8+.
What are the key properties of 1,3-diethyl-5-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1,3-diethyl-5-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 307.42 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-5-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 58900942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).