5-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C24H28N2O2S — CID 100938999

IUPAC5-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=Cc2cc(C)c3cc(C(C)C)ccc(C)c2-3)C(=O)N(CC)C1=S
InChIInChI=1S/C24H28N2O2S/c1-7-25-22(27)20(23(28)26(8-2)24(25)29)13-18-11-16(6)19-12-17(14(3)4)10-9-15(5)21(18)19/h9-14H,7-8H2,1-6H3
InChIKeyVMLVRRGRCAEWJS-UHFFFAOYSA-N
MW408.57 g/mol
LogP4.91
Rot. Bonds4

About 5-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 100938999) has the molecular formula C24H28N2O2S and a molecular weight of 408.57 g/mol. Its IUPAC name is 5-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID100938999
Molecular FormulaC24H28N2O2S
Molecular Weight408.57 g/mol
Exact Mass408.19
IUPAC Name5-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=Cc2cc(C)c3cc(C(C)C)ccc(C)c2-3)C(=O)N(CC)C1=S
InChIInChI=1S/C24H28N2O2S/c1-7-25-22(27)20(23(28)26(8-2)24(25)29)13-18-11-16(6)19-12-17(14(3)4)10-9-15(5)21(18)19/h9-14H,7-8H2,1-6H3
InChIKeyVMLVRRGRCAEWJS-UHFFFAOYSA-N
XLogP4.91
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze 5-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 100938999) is 5-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)C(=Cc2cc(C)c3cc(C(C)C)ccc(C)c2-3)C(=O)N(CC)C1=S.
What is the InChIKey of 5-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is VMLVRRGRCAEWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2S/c1-7-25-22(27)20(23(28)26(8-2)24(25)29)13-18-11-16(6)19-12-17(14(3)4)10-9-15(5)21(18)19/h9-14H,7-8H2,1-6H3.
What are the key properties of 5-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 408.57 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 100938999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).