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

C13H13BrN2O2S2 — CID 3641989

IUPAC5-[(5-bromothiophen-2-yl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=Cc2ccc(Br)s2)C(=O)N(CC)C1=S
InChIInChI=1S/C13H13BrN2O2S2/c1-3-15-11(17)9(7-8-5-6-10(14)20-8)12(18)16(4-2)13(15)19/h5-7H,3-4H2,1-2H3
InChIKeyNXWTUVCDIMNTAR-UHFFFAOYSA-N
MW373.30 g/mol
LogP2.89
Rot. Bonds3

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

5-[(5-bromothiophen-2-yl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3641989) has the molecular formula C13H13BrN2O2S2 and a molecular weight of 373.30 g/mol. Its IUPAC name is 5-[(5-bromothiophen-2-yl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(5-bromothiophen-2-yl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3641989
Molecular FormulaC13H13BrN2O2S2
Molecular Weight373.30 g/mol
Exact Mass371.96
IUPAC Name5-[(5-bromothiophen-2-yl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=Cc2ccc(Br)s2)C(=O)N(CC)C1=S
InChIInChI=1S/C13H13BrN2O2S2/c1-3-15-11(17)9(7-8-5-6-10(14)20-8)12(18)16(4-2)13(15)19/h5-7H,3-4H2,1-2H3
InChIKeyNXWTUVCDIMNTAR-UHFFFAOYSA-N
XLogP2.89
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.30
LogP ≤ 52.89
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-[(5-bromothiophen-2-yl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(5-bromothiophen-2-yl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3641989) is 5-[(5-bromothiophen-2-yl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(5-bromothiophen-2-yl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(5-bromothiophen-2-yl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)C(=Cc2ccc(Br)s2)C(=O)N(CC)C1=S.
What is the InChIKey of 5-[(5-bromothiophen-2-yl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is NXWTUVCDIMNTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2S2/c1-3-15-11(17)9(7-8-5-6-10(14)20-8)12(18)16(4-2)13(15)19/h5-7H,3-4H2,1-2H3.
What are the key properties of 5-[(5-bromothiophen-2-yl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(5-bromothiophen-2-yl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 373.30 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromothiophen-2-yl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3641989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).