4-amino-1-but-3-yn-2-yl-7,7-dioxo-7λ6-thia-1,3-diazaspiro[4.4]non-3-en-2-one

C10H13N3O3S — CID 114420955

IUPAC4-amino-1-but-3-yn-2-yl-7,7-dioxo-7λ6-thia-1,3-diazaspiro[4.4]non-3-en-2-one
SMILESC#CC(C)N1C(=O)N=C(N)C12CCS(=O)(=O)C2
InChIInChI=1S/C10H13N3O3S/c1-3-7(2)13-9(14)12-8(11)10(13)4-5-17(15,16)6-10/h1,7H,4-6H2,2H3,(H2,11,12,14)
InChIKeyJJZIYTQPDQWEOJ-UHFFFAOYSA-N
MW255.30 g/mol
LogP-0.64
Rot. Bonds1

About 4-amino-1-but-3-yn-2-yl-7,7-dioxo-7λ6-thia-1,3-diazaspiro[4.4]non-3-en-2-one

4-amino-1-but-3-yn-2-yl-7,7-dioxo-7λ6-thia-1,3-diazaspiro[4.4]non-3-en-2-one (PubChem CID 114420955) has the molecular formula C10H13N3O3S and a molecular weight of 255.30 g/mol. Its IUPAC name is 4-amino-1-but-3-yn-2-yl-7,7-dioxo-7λ6-thia-1,3-diazaspiro[4.4]non-3-en-2-one.

Molecular Properties

Compound Name4-amino-1-but-3-yn-2-yl-7,7-dioxo-7λ6-thia-1,3-diazaspiro[4.4]non-3-en-2-one
PubChem CID114420955
Molecular FormulaC10H13N3O3S
Molecular Weight255.30 g/mol
Exact Mass255.07
IUPAC Name4-amino-1-but-3-yn-2-yl-7,7-dioxo-7λ6-thia-1,3-diazaspiro[4.4]non-3-en-2-one
SMILESC#CC(C)N1C(=O)N=C(N)C12CCS(=O)(=O)C2
InChIInChI=1S/C10H13N3O3S/c1-3-7(2)13-9(14)12-8(11)10(13)4-5-17(15,16)6-10/h1,7H,4-6H2,2H3,(H2,11,12,14)
InChIKeyJJZIYTQPDQWEOJ-UHFFFAOYSA-N
XLogP-0.64
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-amino-1-but-3-yn-2-yl-7,7-dioxo-7λ6-thia-1,3-diazaspiro[4.4]non-3-en-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-but-3-yn-2-yl-7,7-dioxo-7λ6-thia-1,3-diazaspiro[4.4]non-3-en-2-one?
The IUPAC name of 4-amino-1-but-3-yn-2-yl-7,7-dioxo-7λ6-thia-1,3-diazaspiro[4.4]non-3-en-2-one (CID 114420955) is 4-amino-1-but-3-yn-2-yl-7,7-dioxo-7λ6-thia-1,3-diazaspiro[4.4]non-3-en-2-one.
What is the SMILES notation for 4-amino-1-but-3-yn-2-yl-7,7-dioxo-7λ6-thia-1,3-diazaspiro[4.4]non-3-en-2-one?
The canonical SMILES for 4-amino-1-but-3-yn-2-yl-7,7-dioxo-7λ6-thia-1,3-diazaspiro[4.4]non-3-en-2-one is C#CC(C)N1C(=O)N=C(N)C12CCS(=O)(=O)C2.
What is the InChIKey of 4-amino-1-but-3-yn-2-yl-7,7-dioxo-7λ6-thia-1,3-diazaspiro[4.4]non-3-en-2-one?
The InChIKey is JJZIYTQPDQWEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3S/c1-3-7(2)13-9(14)12-8(11)10(13)4-5-17(15,16)6-10/h1,7H,4-6H2,2H3,(H2,11,12,14).
What are the key properties of 4-amino-1-but-3-yn-2-yl-7,7-dioxo-7λ6-thia-1,3-diazaspiro[4.4]non-3-en-2-one?
4-amino-1-but-3-yn-2-yl-7,7-dioxo-7λ6-thia-1,3-diazaspiro[4.4]non-3-en-2-one has a molecular weight of 255.30 g/mol, XLogP of -0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-but-3-yn-2-yl-7,7-dioxo-7λ6-thia-1,3-diazaspiro[4.4]non-3-en-2-one is sourced from PubChem (CID 114420955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).