5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C18H23N3O2S — CID 804077

IUPAC5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=Cc2cc(C)n(C3CC3)c2C)C(=O)N(CC)C1=S
InChIInChI=1S/C18H23N3O2S/c1-5-19-16(22)15(17(23)20(6-2)18(19)24)10-13-9-11(3)21(12(13)4)14-7-8-14/h9-10,14H,5-8H2,1-4H3
InChIKeyHXDFEYRMEWGTBN-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.82
Rot. Bonds4

About 5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 804077) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID804077
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=Cc2cc(C)n(C3CC3)c2C)C(=O)N(CC)C1=S
InChIInChI=1S/C18H23N3O2S/c1-5-19-16(22)15(17(23)20(6-2)18(19)24)10-13-9-11(3)21(12(13)4)14-7-8-14/h9-10,14H,5-8H2,1-4H3
InChIKeyHXDFEYRMEWGTBN-UHFFFAOYSA-N
XLogP2.82
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.82
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-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 804077) is 5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)C(=Cc2cc(C)n(C3CC3)c2C)C(=O)N(CC)C1=S.
What is the InChIKey of 5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is HXDFEYRMEWGTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-5-19-16(22)15(17(23)20(6-2)18(19)24)10-13-9-11(3)21(12(13)4)14-7-8-14/h9-10,14H,5-8H2,1-4H3.
What are the key properties of 5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 345.47 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 804077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).