8-(thiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C12H13N3O3S — CID 42109430

IUPAC8-(thiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC(=O)C2(CCN(C(=O)c3cccs3)CC2)N1
InChIInChI=1S/C12H13N3O3S/c16-9(8-2-1-7-19-8)15-5-3-12(4-6-15)10(17)13-11(18)14-12/h1-2,7H,3-6H2,(H2,13,14,17,18)
InChIKeyJWIJKFZCLPFLMV-UHFFFAOYSA-N
MW279.32 g/mol
LogP0.56
Rot. Bonds1

About 8-(thiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-(thiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 42109430) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 8-(thiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-(thiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID42109430
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name8-(thiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC(=O)C2(CCN(C(=O)c3cccs3)CC2)N1
InChIInChI=1S/C12H13N3O3S/c16-9(8-2-1-7-19-8)15-5-3-12(4-6-15)10(17)13-11(18)14-12/h1-2,7H,3-6H2,(H2,13,14,17,18)
InChIKeyJWIJKFZCLPFLMV-UHFFFAOYSA-N
XLogP0.56
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(thiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-(thiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 42109430) is 8-(thiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-(thiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-(thiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is O=C1NC(=O)C2(CCN(C(=O)c3cccs3)CC2)N1.
What is the InChIKey of 8-(thiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is JWIJKFZCLPFLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c16-9(8-2-1-7-19-8)15-5-3-12(4-6-15)10(17)13-11(18)14-12/h1-2,7H,3-6H2,(H2,13,14,17,18).
What are the key properties of 8-(thiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-(thiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 279.32 g/mol, XLogP of 0.56, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(thiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 42109430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).