3-tert-butyl-6-methyl-5-methylsulfanyl-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazol-6-ium-2-one iodide

C10H19IN4OS — CID 175679344

IUPAC3-tert-butyl-6-methyl-5-methylsulfanyl-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazol-6-ium-2-one iodide
SMILESCSC1=[N+](C)C2NC(=O)N(C(C)(C)C)C2N1.[I-]
InChIInChI=1S/C10H18N4OS.HI/c1-10(2,3)14-7-6(11-8(14)15)13(4)9(12-7)16-5;/h6-7H,1-5H3,(H,11,15);1H
InChIKeySSVOCAHWSVTAIJ-UHFFFAOYSA-N
MW370.26 g/mol
LogP-2.57
Rot. Bonds

About 3-tert-butyl-6-methyl-5-methylsulfanyl-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazol-6-ium-2-one iodide

3-tert-butyl-6-methyl-5-methylsulfanyl-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazol-6-ium-2-one iodide (PubChem CID 175679344) has the molecular formula C10H19IN4OS and a molecular weight of 370.26 g/mol. Its IUPAC name is 3-tert-butyl-6-methyl-5-methylsulfanyl-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazol-6-ium-2-one iodide.

Molecular Properties

Compound Name3-tert-butyl-6-methyl-5-methylsulfanyl-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazol-6-ium-2-one iodide
PubChem CID175679344
Molecular FormulaC10H19IN4OS
Molecular Weight370.26 g/mol
Exact Mass370.03
IUPAC Name3-tert-butyl-6-methyl-5-methylsulfanyl-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazol-6-ium-2-one iodide
SMILESCSC1=[N+](C)C2NC(=O)N(C(C)(C)C)C2N1.[I-]
InChIInChI=1S/C10H18N4OS.HI/c1-10(2,3)14-7-6(11-8(14)15)13(4)9(12-7)16-5;/h6-7H,1-5H3,(H,11,15);1H
InChIKeySSVOCAHWSVTAIJ-UHFFFAOYSA-N
XLogP-2.57
TPSA47.38 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.26
LogP ≤ 5-2.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-methyl-5-methylsulfanyl-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazol-6-ium-2-one iodide?
The IUPAC name of 3-tert-butyl-6-methyl-5-methylsulfanyl-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazol-6-ium-2-one iodide (CID 175679344) is 3-tert-butyl-6-methyl-5-methylsulfanyl-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazol-6-ium-2-one iodide.
What is the SMILES notation for 3-tert-butyl-6-methyl-5-methylsulfanyl-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazol-6-ium-2-one iodide?
The canonical SMILES for 3-tert-butyl-6-methyl-5-methylsulfanyl-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazol-6-ium-2-one iodide is CSC1=[N+](C)C2NC(=O)N(C(C)(C)C)C2N1.[I-].
What is the InChIKey of 3-tert-butyl-6-methyl-5-methylsulfanyl-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazol-6-ium-2-one iodide?
The InChIKey is SSVOCAHWSVTAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4OS.HI/c1-10(2,3)14-7-6(11-8(14)15)13(4)9(12-7)16-5;/h6-7H,1-5H3,(H,11,15);1H.
What are the key properties of 3-tert-butyl-6-methyl-5-methylsulfanyl-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazol-6-ium-2-one iodide?
3-tert-butyl-6-methyl-5-methylsulfanyl-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazol-6-ium-2-one iodide has a molecular weight of 370.26 g/mol, XLogP of -2.57, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-methyl-5-methylsulfanyl-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazol-6-ium-2-one iodide is sourced from PubChem (CID 175679344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).