(5Z)-1-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C11H11N3O2S — CID 947042

IUPAC(5Z)-1-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)/C(=C\c2cccn2C)C(=O)NC1=S
InChIInChI=1S/C11H11N3O2S/c1-13-5-3-4-7(13)6-8-9(15)12-11(17)14(2)10(8)16/h3-6H,1-2H3,(H,12,15,17)/b8-6-
InChIKeyLVRDAPHQBXCBSJ-VURMDHGXSA-N
MW249.30 g/mol
LogP0.28
Rot. Bonds1

About (5Z)-1-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-1-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 947042) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is (5Z)-1-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-1-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID947042
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC Name(5Z)-1-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)/C(=C\c2cccn2C)C(=O)NC1=S
InChIInChI=1S/C11H11N3O2S/c1-13-5-3-4-7(13)6-8-9(15)12-11(17)14(2)10(8)16/h3-6H,1-2H3,(H,12,15,17)/b8-6-
InChIKeyLVRDAPHQBXCBSJ-VURMDHGXSA-N
XLogP0.28
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 50.28
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 (5Z)-1-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-1-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 947042) is (5Z)-1-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-1-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-1-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CN1C(=O)/C(=C\c2cccn2C)C(=O)NC1=S.
What is the InChIKey of (5Z)-1-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is LVRDAPHQBXCBSJ-VURMDHGXSA-N. The full InChI is InChI=1S/C11H11N3O2S/c1-13-5-3-4-7(13)6-8-9(15)12-11(17)14(2)10(8)16/h3-6H,1-2H3,(H,12,15,17)/b8-6-.
What are the key properties of (5Z)-1-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-1-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 249.30 g/mol, XLogP of 0.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 947042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).