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

C14H17N3O2S — CID 750530

IUPAC(5E)-5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)/C(=C/c2cccn2C(C)(C)C)C(=O)NC1=S
InChIInChI=1S/C14H17N3O2S/c1-14(2,3)17-7-5-6-9(17)8-10-11(18)15-13(20)16(4)12(10)19/h5-8H,1-4H3,(H,15,18,20)/b10-8+
InChIKeyCMSOBFGODZYESE-CSKARUKUSA-N
MW291.38 g/mol
LogP1.50
Rot. Bonds1

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

(5E)-5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 750530) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is (5E)-5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID750530
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name(5E)-5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)/C(=C/c2cccn2C(C)(C)C)C(=O)NC1=S
InChIInChI=1S/C14H17N3O2S/c1-14(2,3)17-7-5-6-9(17)8-10-11(18)15-13(20)16(4)12(10)19/h5-8H,1-4H3,(H,15,18,20)/b10-8+
InChIKeyCMSOBFGODZYESE-CSKARUKUSA-N
XLogP1.50
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.50
H-Bond Donors ≤ 51
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 (5E)-5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 750530) is (5E)-5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CN1C(=O)/C(=C/c2cccn2C(C)(C)C)C(=O)NC1=S.
What is the InChIKey of (5E)-5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is CMSOBFGODZYESE-CSKARUKUSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-14(2,3)17-7-5-6-9(17)8-10-11(18)15-13(20)16(4)12(10)19/h5-8H,1-4H3,(H,15,18,20)/b10-8+.
What are the key properties of (5E)-5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 291.38 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 750530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).