7-(3-methylthiophene-2-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione

C12H13N3O3S — CID 78996200

IUPAC7-(3-methylthiophene-2-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESCc1ccsc1C(=O)N1CCC2(C1)NC(=O)NC2=O
InChIInChI=1S/C12H13N3O3S/c1-7-2-5-19-8(7)9(16)15-4-3-12(6-15)10(17)13-11(18)14-12/h2,5H,3-4,6H2,1H3,(H2,13,14,17,18)
InChIKeyXRANHZZRHHSXSW-UHFFFAOYSA-N
MW279.32 g/mol
LogP0.48
Rot. Bonds1

About 7-(3-methylthiophene-2-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione

7-(3-methylthiophene-2-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione (PubChem CID 78996200) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 7-(3-methylthiophene-2-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name7-(3-methylthiophene-2-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
PubChem CID78996200
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name7-(3-methylthiophene-2-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESCc1ccsc1C(=O)N1CCC2(C1)NC(=O)NC2=O
InChIInChI=1S/C12H13N3O3S/c1-7-2-5-19-8(7)9(16)15-4-3-12(6-15)10(17)13-11(18)14-12/h2,5H,3-4,6H2,1H3,(H2,13,14,17,18)
InChIKeyXRANHZZRHHSXSW-UHFFFAOYSA-N
XLogP0.48
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 ≤ 50.48
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 7-(3-methylthiophene-2-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 7-(3-methylthiophene-2-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione (CID 78996200) is 7-(3-methylthiophene-2-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 7-(3-methylthiophene-2-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 7-(3-methylthiophene-2-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione is Cc1ccsc1C(=O)N1CCC2(C1)NC(=O)NC2=O.
What is the InChIKey of 7-(3-methylthiophene-2-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The InChIKey is XRANHZZRHHSXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-7-2-5-19-8(7)9(16)15-4-3-12(6-15)10(17)13-11(18)14-12/h2,5H,3-4,6H2,1H3,(H2,13,14,17,18).
What are the key properties of 7-(3-methylthiophene-2-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
7-(3-methylthiophene-2-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione has a molecular weight of 279.32 g/mol, XLogP of 0.48, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methylthiophene-2-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 78996200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).