1,3-dimethyl-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

C12H12N2O3S — CID 5050081

IUPAC1,3-dimethyl-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccsc1C=C1C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C12H12N2O3S/c1-7-4-5-18-9(7)6-8-10(15)13(2)12(17)14(3)11(8)16/h4-6H,1-3H3
InChIKeyHJNRHVRWFVZAEL-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.49
Rot. Bonds1

About 1,3-dimethyl-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

1,3-dimethyl-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 5050081) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 1,3-dimethyl-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dimethyl-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID5050081
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name1,3-dimethyl-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccsc1C=C1C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C12H12N2O3S/c1-7-4-5-18-9(7)6-8-10(15)13(2)12(17)14(3)11(8)16/h4-6H,1-3H3
InChIKeyHJNRHVRWFVZAEL-UHFFFAOYSA-N
XLogP1.49
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.49
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-dimethyl-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 5050081) is 1,3-dimethyl-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dimethyl-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-dimethyl-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is Cc1ccsc1C=C1C(=O)N(C)C(=O)N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is HJNRHVRWFVZAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-7-4-5-18-9(7)6-8-10(15)13(2)12(17)14(3)11(8)16/h4-6H,1-3H3.
What are the key properties of 1,3-dimethyl-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
1,3-dimethyl-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 264.31 g/mol, XLogP of 1.49, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5050081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).