2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-4-methylsulfanylbutanoic acid

C9H14N4O4S — CID 2893841

IUPAC2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-4-methylsulfanylbutanoic acid
SMILESCSCCC(C(=O)O)N1C(=O)NC2NC(=O)NC21
InChIInChI=1S/C9H14N4O4S/c1-18-3-2-4(7(14)15)13-6-5(11-9(13)17)10-8(16)12-6/h4-6H,2-3H2,1H3,(H,11,17)(H,14,15)(H2,10,12,16)
InChIKeyZIJZHICDZSWHSK-UHFFFAOYSA-N
MW274.30 g/mol
LogP-0.82
Rot. Bonds5

About 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-4-methylsulfanylbutanoic acid

2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-4-methylsulfanylbutanoic acid (PubChem CID 2893841) has the molecular formula C9H14N4O4S and a molecular weight of 274.30 g/mol. Its IUPAC name is 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-4-methylsulfanylbutanoic acid
PubChem CID2893841
Molecular FormulaC9H14N4O4S
Molecular Weight274.30 g/mol
Exact Mass274.07
IUPAC Name2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-4-methylsulfanylbutanoic acid
SMILESCSCCC(C(=O)O)N1C(=O)NC2NC(=O)NC21
InChIInChI=1S/C9H14N4O4S/c1-18-3-2-4(7(14)15)13-6-5(11-9(13)17)10-8(16)12-6/h4-6H,2-3H2,1H3,(H,11,17)(H,14,15)(H2,10,12,16)
InChIKeyZIJZHICDZSWHSK-UHFFFAOYSA-N
XLogP-0.82
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 5-0.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-4-methylsulfanylbutanoic acid 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 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-4-methylsulfanylbutanoic acid (CID 2893841) is 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-4-methylsulfanylbutanoic acid is CSCCC(C(=O)O)N1C(=O)NC2NC(=O)NC21.
What is the InChIKey of 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-4-methylsulfanylbutanoic acid?
The InChIKey is ZIJZHICDZSWHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4S/c1-18-3-2-4(7(14)15)13-6-5(11-9(13)17)10-8(16)12-6/h4-6H,2-3H2,1H3,(H,11,17)(H,14,15)(H2,10,12,16).
What are the key properties of 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-4-methylsulfanylbutanoic acid?
2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-4-methylsulfanylbutanoic acid has a molecular weight of 274.30 g/mol, XLogP of -0.82, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 2893841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).