1,3,4,6-tetrakis(methoxymethyl)-5-sulfanylidene-3a,6a-dihydroimidazo[4,5-d]imidazol-2-one

C12H22N4O5S — CID 139341175

IUPAC1,3,4,6-tetrakis(methoxymethyl)-5-sulfanylidene-3a,6a-dihydroimidazo[4,5-d]imidazol-2-one
SMILESCOCN1C(=O)N(COC)C2C1N(COC)C(=S)N2COC
InChIInChI=1S/C12H22N4O5S/c1-18-5-13-9-10(14(6-19-2)11(13)17)16(8-21-4)12(22)15(9)7-20-3/h9-10H,5-8H2,1-4H3
InChIKeyPLNSCPMJHMUAGZ-UHFFFAOYSA-N
MW334.40 g/mol
LogP-0.31
Rot. Bonds8

About 1,3,4,6-tetrakis(methoxymethyl)-5-sulfanylidene-3a,6a-dihydroimidazo[4,5-d]imidazol-2-one

1,3,4,6-tetrakis(methoxymethyl)-5-sulfanylidene-3a,6a-dihydroimidazo[4,5-d]imidazol-2-one (PubChem CID 139341175) has the molecular formula C12H22N4O5S and a molecular weight of 334.40 g/mol. Its IUPAC name is 1,3,4,6-tetrakis(methoxymethyl)-5-sulfanylidene-3a,6a-dihydroimidazo[4,5-d]imidazol-2-one.

Molecular Properties

Compound Name1,3,4,6-tetrakis(methoxymethyl)-5-sulfanylidene-3a,6a-dihydroimidazo[4,5-d]imidazol-2-one
PubChem CID139341175
Molecular FormulaC12H22N4O5S
Molecular Weight334.40 g/mol
Exact Mass334.13
IUPAC Name1,3,4,6-tetrakis(methoxymethyl)-5-sulfanylidene-3a,6a-dihydroimidazo[4,5-d]imidazol-2-one
SMILESCOCN1C(=O)N(COC)C2C1N(COC)C(=S)N2COC
InChIInChI=1S/C12H22N4O5S/c1-18-5-13-9-10(14(6-19-2)11(13)17)16(8-21-4)12(22)15(9)7-20-3/h9-10H,5-8H2,1-4H3
InChIKeyPLNSCPMJHMUAGZ-UHFFFAOYSA-N
XLogP-0.31
TPSA66.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,4,6-tetrakis(methoxymethyl)-5-sulfanylidene-3a,6a-dihydroimidazo[4,5-d]imidazol-2-one?
The IUPAC name of 1,3,4,6-tetrakis(methoxymethyl)-5-sulfanylidene-3a,6a-dihydroimidazo[4,5-d]imidazol-2-one (CID 139341175) is 1,3,4,6-tetrakis(methoxymethyl)-5-sulfanylidene-3a,6a-dihydroimidazo[4,5-d]imidazol-2-one.
What is the SMILES notation for 1,3,4,6-tetrakis(methoxymethyl)-5-sulfanylidene-3a,6a-dihydroimidazo[4,5-d]imidazol-2-one?
The canonical SMILES for 1,3,4,6-tetrakis(methoxymethyl)-5-sulfanylidene-3a,6a-dihydroimidazo[4,5-d]imidazol-2-one is COCN1C(=O)N(COC)C2C1N(COC)C(=S)N2COC.
What is the InChIKey of 1,3,4,6-tetrakis(methoxymethyl)-5-sulfanylidene-3a,6a-dihydroimidazo[4,5-d]imidazol-2-one?
The InChIKey is PLNSCPMJHMUAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O5S/c1-18-5-13-9-10(14(6-19-2)11(13)17)16(8-21-4)12(22)15(9)7-20-3/h9-10H,5-8H2,1-4H3.
What are the key properties of 1,3,4,6-tetrakis(methoxymethyl)-5-sulfanylidene-3a,6a-dihydroimidazo[4,5-d]imidazol-2-one?
1,3,4,6-tetrakis(methoxymethyl)-5-sulfanylidene-3a,6a-dihydroimidazo[4,5-d]imidazol-2-one has a molecular weight of 334.40 g/mol, XLogP of -0.31, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,6-tetrakis(methoxymethyl)-5-sulfanylidene-3a,6a-dihydroimidazo[4,5-d]imidazol-2-one is sourced from PubChem (CID 139341175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).