1-[(5-oxospiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-3-yl)amino]-3-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C22H18N6O3S — CID 135409207

IUPAC1-[(5-oxospiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-3-yl)amino]-3-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)CC(=O)N(NC2=NNC3(C(=O)N2)c2ccccc2-c2ccccc23)C1=S
InChIInChI=1S/C22H18N6O3S/c1-2-11-27-17(29)12-18(30)28(21(27)32)25-20-23-19(31)22(26-24-20)15-9-5-3-7-13(15)14-8-4-6-10-16(14)22/h2-10,26H,1,11-12H2,(H2,23,24,25,31)
InChIKeyVRPGDYMAUQOCQC-UHFFFAOYSA-N
MW446.49 g/mol
LogP0.94
Rot. Bonds3

About 1-[(5-oxospiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-3-yl)amino]-3-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

1-[(5-oxospiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-3-yl)amino]-3-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 135409207) has the molecular formula C22H18N6O3S and a molecular weight of 446.49 g/mol. Its IUPAC name is 1-[(5-oxospiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-3-yl)amino]-3-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-[(5-oxospiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-3-yl)amino]-3-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID135409207
Molecular FormulaC22H18N6O3S
Molecular Weight446.49 g/mol
Exact Mass446.12
IUPAC Name1-[(5-oxospiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-3-yl)amino]-3-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)CC(=O)N(NC2=NNC3(C(=O)N2)c2ccccc2-c2ccccc23)C1=S
InChIInChI=1S/C22H18N6O3S/c1-2-11-27-17(29)12-18(30)28(21(27)32)25-20-23-19(31)22(26-24-20)15-9-5-3-7-13(15)14-8-4-6-10-16(14)22/h2-10,26H,1,11-12H2,(H2,23,24,25,31)
InChIKeyVRPGDYMAUQOCQC-UHFFFAOYSA-N
XLogP0.94
TPSA106.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-oxospiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-3-yl)amino]-3-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-[(5-oxospiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-3-yl)amino]-3-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 135409207) is 1-[(5-oxospiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-3-yl)amino]-3-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-[(5-oxospiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-3-yl)amino]-3-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-[(5-oxospiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-3-yl)amino]-3-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)CC(=O)N(NC2=NNC3(C(=O)N2)c2ccccc2-c2ccccc23)C1=S.
What is the InChIKey of 1-[(5-oxospiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-3-yl)amino]-3-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is VRPGDYMAUQOCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O3S/c1-2-11-27-17(29)12-18(30)28(21(27)32)25-20-23-19(31)22(26-24-20)15-9-5-3-7-13(15)14-8-4-6-10-16(14)22/h2-10,26H,1,11-12H2,(H2,23,24,25,31).
What are the key properties of 1-[(5-oxospiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-3-yl)amino]-3-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-[(5-oxospiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-3-yl)amino]-3-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 446.49 g/mol, XLogP of 0.94, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-oxospiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-3-yl)amino]-3-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 135409207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).