7-(5-bromo-4-methylthiophene-2-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione

C12H12BrN3O3S — CID 79964208

IUPAC7-(5-bromo-4-methylthiophene-2-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESCc1cc(C(=O)N2CCC3(C2)NC(=O)NC3=O)sc1Br
InChIInChI=1S/C12H12BrN3O3S/c1-6-4-7(20-8(6)13)9(17)16-3-2-12(5-16)10(18)14-11(19)15-12/h4H,2-3,5H2,1H3,(H2,14,15,18,19)
InChIKeySATZSGWPGFLJKR-UHFFFAOYSA-N
MW358.22 g/mol
LogP1.24
Rot. Bonds1

About 7-(5-bromo-4-methylthiophene-2-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione

7-(5-bromo-4-methylthiophene-2-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione (PubChem CID 79964208) has the molecular formula C12H12BrN3O3S and a molecular weight of 358.22 g/mol. Its IUPAC name is 7-(5-bromo-4-methylthiophene-2-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name7-(5-bromo-4-methylthiophene-2-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
PubChem CID79964208
Molecular FormulaC12H12BrN3O3S
Molecular Weight358.22 g/mol
Exact Mass356.98
IUPAC Name7-(5-bromo-4-methylthiophene-2-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESCc1cc(C(=O)N2CCC3(C2)NC(=O)NC3=O)sc1Br
InChIInChI=1S/C12H12BrN3O3S/c1-6-4-7(20-8(6)13)9(17)16-3-2-12(5-16)10(18)14-11(19)15-12/h4H,2-3,5H2,1H3,(H2,14,15,18,19)
InChIKeySATZSGWPGFLJKR-UHFFFAOYSA-N
XLogP1.24
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.22
LogP ≤ 51.24
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-(5-bromo-4-methylthiophene-2-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 7-(5-bromo-4-methylthiophene-2-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione (CID 79964208) is 7-(5-bromo-4-methylthiophene-2-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 7-(5-bromo-4-methylthiophene-2-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 7-(5-bromo-4-methylthiophene-2-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione is Cc1cc(C(=O)N2CCC3(C2)NC(=O)NC3=O)sc1Br.
What is the InChIKey of 7-(5-bromo-4-methylthiophene-2-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The InChIKey is SATZSGWPGFLJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O3S/c1-6-4-7(20-8(6)13)9(17)16-3-2-12(5-16)10(18)14-11(19)15-12/h4H,2-3,5H2,1H3,(H2,14,15,18,19).
What are the key properties of 7-(5-bromo-4-methylthiophene-2-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
7-(5-bromo-4-methylthiophene-2-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione has a molecular weight of 358.22 g/mol, XLogP of 1.24, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-bromo-4-methylthiophene-2-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 79964208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).