9-[2-(difluoromethyl)thiophene-3-carbonyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione

C13H13F2N3O3S — CID 138023239

IUPAC9-[2-(difluoromethyl)thiophene-3-carbonyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC(=O)C2(CCCN(C(=O)c3ccsc3C(F)F)C2)N1
InChIInChI=1S/C13H13F2N3O3S/c14-9(15)8-7(2-5-22-8)10(19)18-4-1-3-13(6-18)11(20)16-12(21)17-13/h2,5,9H,1,3-4,6H2,(H2,16,17,20,21)
InChIKeyRVUNCLHMCMKCEU-UHFFFAOYSA-N
MW329.33 g/mol
LogP1.50
Rot. Bonds2

About 9-[2-(difluoromethyl)thiophene-3-carbonyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione

9-[2-(difluoromethyl)thiophene-3-carbonyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione (PubChem CID 138023239) has the molecular formula C13H13F2N3O3S and a molecular weight of 329.33 g/mol. Its IUPAC name is 9-[2-(difluoromethyl)thiophene-3-carbonyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name9-[2-(difluoromethyl)thiophene-3-carbonyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione
PubChem CID138023239
Molecular FormulaC13H13F2N3O3S
Molecular Weight329.33 g/mol
Exact Mass329.06
IUPAC Name9-[2-(difluoromethyl)thiophene-3-carbonyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC(=O)C2(CCCN(C(=O)c3ccsc3C(F)F)C2)N1
InChIInChI=1S/C13H13F2N3O3S/c14-9(15)8-7(2-5-22-8)10(19)18-4-1-3-13(6-18)11(20)16-12(21)17-13/h2,5,9H,1,3-4,6H2,(H2,16,17,20,21)
InChIKeyRVUNCLHMCMKCEU-UHFFFAOYSA-N
XLogP1.50
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 51.50
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 9-[2-(difluoromethyl)thiophene-3-carbonyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 9-[2-(difluoromethyl)thiophene-3-carbonyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione (CID 138023239) is 9-[2-(difluoromethyl)thiophene-3-carbonyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 9-[2-(difluoromethyl)thiophene-3-carbonyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 9-[2-(difluoromethyl)thiophene-3-carbonyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione is O=C1NC(=O)C2(CCCN(C(=O)c3ccsc3C(F)F)C2)N1.
What is the InChIKey of 9-[2-(difluoromethyl)thiophene-3-carbonyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is RVUNCLHMCMKCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O3S/c14-9(15)8-7(2-5-22-8)10(19)18-4-1-3-13(6-18)11(20)16-12(21)17-13/h2,5,9H,1,3-4,6H2,(H2,16,17,20,21).
What are the key properties of 9-[2-(difluoromethyl)thiophene-3-carbonyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?
9-[2-(difluoromethyl)thiophene-3-carbonyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 329.33 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(difluoromethyl)thiophene-3-carbonyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 138023239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).