5-[(1-tert-butylpyrrol-2-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C15H19N3O2S — CID 932816

IUPAC5-[(1-tert-butylpyrrol-2-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)C(=Cc2cccn2C(C)(C)C)C(=O)N(C)C1=S
InChIInChI=1S/C15H19N3O2S/c1-15(2,3)18-8-6-7-10(18)9-11-12(19)16(4)14(21)17(5)13(11)20/h6-9H,1-5H3
InChIKeyWQLAKFGCBZEATO-UHFFFAOYSA-N
MW305.40 g/mol
LogP1.84
Rot. Bonds1

About 5-[(1-tert-butylpyrrol-2-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(1-tert-butylpyrrol-2-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 932816) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 5-[(1-tert-butylpyrrol-2-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(1-tert-butylpyrrol-2-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID932816
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name5-[(1-tert-butylpyrrol-2-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)C(=Cc2cccn2C(C)(C)C)C(=O)N(C)C1=S
InChIInChI=1S/C15H19N3O2S/c1-15(2,3)18-8-6-7-10(18)9-11-12(19)16(4)14(21)17(5)13(11)20/h6-9H,1-5H3
InChIKeyWQLAKFGCBZEATO-UHFFFAOYSA-N
XLogP1.84
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.84
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-[(1-tert-butylpyrrol-2-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(1-tert-butylpyrrol-2-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 932816) is 5-[(1-tert-butylpyrrol-2-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(1-tert-butylpyrrol-2-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(1-tert-butylpyrrol-2-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CN1C(=O)C(=Cc2cccn2C(C)(C)C)C(=O)N(C)C1=S.
What is the InChIKey of 5-[(1-tert-butylpyrrol-2-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is WQLAKFGCBZEATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-15(2,3)18-8-6-7-10(18)9-11-12(19)16(4)14(21)17(5)13(11)20/h6-9H,1-5H3.
What are the key properties of 5-[(1-tert-butylpyrrol-2-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(1-tert-butylpyrrol-2-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 305.40 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-tert-butylpyrrol-2-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 932816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).