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

C14H15N3O3S — CID 78996449

IUPAC7-(2-phenylsulfanylacetyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC(=O)C2(CCN(C(=O)CSc3ccccc3)C2)N1
InChIInChI=1S/C14H15N3O3S/c18-11(8-21-10-4-2-1-3-5-10)17-7-6-14(9-17)12(19)15-13(20)16-14/h1-5H,6-9H2,(H2,15,16,19,20)
InChIKeyWQHHACNWKONXAH-UHFFFAOYSA-N
MW305.36 g/mol
LogP0.59
Rot. Bonds3

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

7-(2-phenylsulfanylacetyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione (PubChem CID 78996449) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 7-(2-phenylsulfanylacetyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name7-(2-phenylsulfanylacetyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
PubChem CID78996449
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name7-(2-phenylsulfanylacetyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC(=O)C2(CCN(C(=O)CSc3ccccc3)C2)N1
InChIInChI=1S/C14H15N3O3S/c18-11(8-21-10-4-2-1-3-5-10)17-7-6-14(9-17)12(19)15-13(20)16-14/h1-5H,6-9H2,(H2,15,16,19,20)
InChIKeyWQHHACNWKONXAH-UHFFFAOYSA-N
XLogP0.59
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-(2-phenylsulfanylacetyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(2-thiophen-2-ylsulfanylacetyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 78996074
7-[2-(2-fluorophenyl)acetyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 78996426
7-[2-(2-methylphenyl)acetyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 78995917
(5S)-7-[(2R,3S)-3-methyl-2-phenylpentanoyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 98767916
7-(2-cyclopentylacetyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 78996213
7-pentanoyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 78996234
7-octanoyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 78995995
7-(2-propoxyacetyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 113239192
1-(9-oxa-2-azaspiro[5.5]undecan-2-yl)-2-phenylsulfanylethanone
CID 91839939
(5R)-7-[2-(cyclohexen-1-yl)acetyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 95773358
(5S)-7-benzyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 28881549
7-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 78996483

Frequently Asked Questions

What is the IUPAC name of 7-(2-phenylsulfanylacetyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 7-(2-phenylsulfanylacetyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione (CID 78996449) is 7-(2-phenylsulfanylacetyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 7-(2-phenylsulfanylacetyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 7-(2-phenylsulfanylacetyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione is O=C1NC(=O)C2(CCN(C(=O)CSc3ccccc3)C2)N1.
What is the InChIKey of 7-(2-phenylsulfanylacetyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The InChIKey is WQHHACNWKONXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c18-11(8-21-10-4-2-1-3-5-10)17-7-6-14(9-17)12(19)15-13(20)16-14/h1-5H,6-9H2,(H2,15,16,19,20).
What are the key properties of 7-(2-phenylsulfanylacetyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
7-(2-phenylsulfanylacetyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione has a molecular weight of 305.36 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-phenylsulfanylacetyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 78996449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).