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

C14H17N3O2S — CID 2929860

IUPAC5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)C(=Cc2cccn2C(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)
InChIKeyCMSOBFGODZYESE-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.50
Rot. Bonds1

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

5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2929860) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2929860
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)C(=Cc2cccn2C(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)
InChIKeyCMSOBFGODZYESE-UHFFFAOYSA-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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Related Compounds

(5Z)-5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6383984
1-methyl-5-[(1-phenylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3995461
(5Z)-5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2174901
(5E)-5-[(4-hydroxyphenyl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6364461
(5E)-5-[(4-bromophenyl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 45042662
(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6957475
(5E)-1-methyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7333999
(5E)-1-(2-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 802131
(5E)-5-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1209367
(5E)-1-methyl-5-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 167153653
(5E)-1-methyl-5-[[5-(N-phenylanilino)selenophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 164809187
(5E)-5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126174051

Frequently Asked Questions

What is the IUPAC name of 5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2929860) is 5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CN1C(=O)C(=Cc2cccn2C(C)(C)C)C(=O)NC1=S.
What is the InChIKey of 5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is CMSOBFGODZYESE-UHFFFAOYSA-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).
What are the key properties of 5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
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 5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2929860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).