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

C10H19N4OS+ — CID 175679345

IUPAC3-tert-butyl-6-methyl-5-methylsulfanyl-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazol-6-ium-2-one
SMILESCSC1=[N+](C)C2NC(=O)N(C(C)(C)C)C2N1
InChIInChI=1S/C10H18N4OS/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)/p+1
InChIKeyHXOMMVNQRUGVII-UHFFFAOYSA-O
MW243.36 g/mol
LogP0.43
Rot. Bonds

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

3-tert-butyl-6-methyl-5-methylsulfanyl-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazol-6-ium-2-one (PubChem CID 175679345) has the molecular formula C10H19N4OS+ and a molecular weight of 243.36 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.

Molecular Properties

Compound Name3-tert-butyl-6-methyl-5-methylsulfanyl-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazol-6-ium-2-one
PubChem CID175679345
Molecular FormulaC10H19N4OS+
Molecular Weight243.36 g/mol
Exact Mass243.13
IUPAC Name3-tert-butyl-6-methyl-5-methylsulfanyl-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazol-6-ium-2-one
SMILESCSC1=[N+](C)C2NC(=O)N(C(C)(C)C)C2N1
InChIInChI=1S/C10H18N4OS/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)/p+1
InChIKeyHXOMMVNQRUGVII-UHFFFAOYSA-O
XLogP0.43
TPSA47.38 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.36
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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?
The IUPAC name of 3-tert-butyl-6-methyl-5-methylsulfanyl-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazol-6-ium-2-one (CID 175679345) is 3-tert-butyl-6-methyl-5-methylsulfanyl-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazol-6-ium-2-one.
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?
The canonical SMILES for 3-tert-butyl-6-methyl-5-methylsulfanyl-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazol-6-ium-2-one is CSC1=[N+](C)C2NC(=O)N(C(C)(C)C)C2N1.
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?
The InChIKey is HXOMMVNQRUGVII-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H18N4OS/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)/p+1.
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?
3-tert-butyl-6-methyl-5-methylsulfanyl-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazol-6-ium-2-one has a molecular weight of 243.36 g/mol, XLogP of 0.43, 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 is sourced from PubChem (CID 175679345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).