8-(5-bromothiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C12H12BrN3O3S — CID 47017586

IUPAC8-(5-bromothiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC(=O)C2(CCN(C(=O)c3ccc(Br)s3)CC2)N1
InChIInChI=1S/C12H12BrN3O3S/c13-8-2-1-7(20-8)9(17)16-5-3-12(4-6-16)10(18)14-11(19)15-12/h1-2H,3-6H2,(H2,14,15,18,19)
InChIKeyKXVZRRSIYISQOS-UHFFFAOYSA-N
MW358.22 g/mol
LogP1.32
Rot. Bonds1

About 8-(5-bromothiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-(5-bromothiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 47017586) has the molecular formula C12H12BrN3O3S and a molecular weight of 358.22 g/mol. Its IUPAC name is 8-(5-bromothiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-(5-bromothiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID47017586
Molecular FormulaC12H12BrN3O3S
Molecular Weight358.22 g/mol
Exact Mass356.98
IUPAC Name8-(5-bromothiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC(=O)C2(CCN(C(=O)c3ccc(Br)s3)CC2)N1
InChIInChI=1S/C12H12BrN3O3S/c13-8-2-1-7(20-8)9(17)16-5-3-12(4-6-16)10(18)14-11(19)15-12/h1-2H,3-6H2,(H2,14,15,18,19)
InChIKeyKXVZRRSIYISQOS-UHFFFAOYSA-N
XLogP1.32
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 ≤ 51.32
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-(5-bromothiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-(5-bromothiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 47017586) is 8-(5-bromothiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-(5-bromothiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-(5-bromothiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is O=C1NC(=O)C2(CCN(C(=O)c3ccc(Br)s3)CC2)N1.
What is the InChIKey of 8-(5-bromothiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is KXVZRRSIYISQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O3S/c13-8-2-1-7(20-8)9(17)16-5-3-12(4-6-16)10(18)14-11(19)15-12/h1-2H,3-6H2,(H2,14,15,18,19).
What are the key properties of 8-(5-bromothiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-(5-bromothiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 358.22 g/mol, XLogP of 1.32, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-bromothiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 47017586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).