5-[(3-bromo-4-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C14H13BrN2O3S — CID 1000562

IUPAC5-[(3-bromo-4-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1Br
InChIInChI=1S/C14H13BrN2O3S/c1-16-12(18)9(13(19)17(2)14(16)21)6-8-4-5-11(20-3)10(15)7-8/h4-7H,1-3H3
InChIKeyUQMHCBPPCYAGHW-UHFFFAOYSA-N
MW369.24 g/mol
LogP2.06
Rot. Bonds2

About 5-[(3-bromo-4-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(3-bromo-4-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1000562) has the molecular formula C14H13BrN2O3S and a molecular weight of 369.24 g/mol. Its IUPAC name is 5-[(3-bromo-4-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(3-bromo-4-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1000562
Molecular FormulaC14H13BrN2O3S
Molecular Weight369.24 g/mol
Exact Mass367.98
IUPAC Name5-[(3-bromo-4-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1Br
InChIInChI=1S/C14H13BrN2O3S/c1-16-12(18)9(13(19)17(2)14(16)21)6-8-4-5-11(20-3)10(15)7-8/h4-7H,1-3H3
InChIKeyUQMHCBPPCYAGHW-UHFFFAOYSA-N
XLogP2.06
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 52.06
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-[(3-bromo-4-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(3-bromo-4-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1000562) is 5-[(3-bromo-4-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(3-bromo-4-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(3-bromo-4-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1Br.
What is the InChIKey of 5-[(3-bromo-4-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is UQMHCBPPCYAGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3S/c1-16-12(18)9(13(19)17(2)14(16)21)6-8-4-5-11(20-3)10(15)7-8/h4-7H,1-3H3.
What are the key properties of 5-[(3-bromo-4-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(3-bromo-4-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 369.24 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1000562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).