5-sulfanylidene-1,3,3a,4,6,6a-hexahydroimidazo[4,5-d]imidazol-2-one

C4H6N4OS — CID 2771907

IUPAC5-sulfanylidene-1,3,3a,4,6,6a-hexahydroimidazo[4,5-d]imidazol-2-one
SMILESO=C1NC2NC(=S)NC2N1
InChIInChI=1S/C4H6N4OS/c9-3-5-1-2(6-3)8-4(10)7-1/h1-2H,(H2,5,6,9)(H2,7,8,10)
InChIKeyGUPCSRQTWWHGMO-UHFFFAOYSA-N
MW158.19 g/mol
LogP-1.57
Rot. Bonds

About 5-sulfanylidene-1,3,3a,4,6,6a-hexahydroimidazo[4,5-d]imidazol-2-one

5-sulfanylidene-1,3,3a,4,6,6a-hexahydroimidazo[4,5-d]imidazol-2-one (PubChem CID 2771907) has the molecular formula C4H6N4OS and a molecular weight of 158.19 g/mol. Its IUPAC name is 5-sulfanylidene-1,3,3a,4,6,6a-hexahydroimidazo[4,5-d]imidazol-2-one.

Molecular Properties

Compound Name5-sulfanylidene-1,3,3a,4,6,6a-hexahydroimidazo[4,5-d]imidazol-2-one
PubChem CID2771907
Molecular FormulaC4H6N4OS
Molecular Weight158.19 g/mol
Exact Mass158.03
IUPAC Name5-sulfanylidene-1,3,3a,4,6,6a-hexahydroimidazo[4,5-d]imidazol-2-one
SMILESO=C1NC2NC(=S)NC2N1
InChIInChI=1S/C4H6N4OS/c9-3-5-1-2(6-3)8-4(10)7-1/h1-2H,(H2,5,6,9)(H2,7,8,10)
InChIKeyGUPCSRQTWWHGMO-UHFFFAOYSA-N
XLogP-1.57
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.19
LogP ≤ 5-1.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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 5-sulfanylidene-1,3,3a,4,6,6a-hexahydroimidazo[4,5-d]imidazol-2-one?
The IUPAC name of 5-sulfanylidene-1,3,3a,4,6,6a-hexahydroimidazo[4,5-d]imidazol-2-one (CID 2771907) is 5-sulfanylidene-1,3,3a,4,6,6a-hexahydroimidazo[4,5-d]imidazol-2-one.
What is the SMILES notation for 5-sulfanylidene-1,3,3a,4,6,6a-hexahydroimidazo[4,5-d]imidazol-2-one?
The canonical SMILES for 5-sulfanylidene-1,3,3a,4,6,6a-hexahydroimidazo[4,5-d]imidazol-2-one is O=C1NC2NC(=S)NC2N1.
What is the InChIKey of 5-sulfanylidene-1,3,3a,4,6,6a-hexahydroimidazo[4,5-d]imidazol-2-one?
The InChIKey is GUPCSRQTWWHGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N4OS/c9-3-5-1-2(6-3)8-4(10)7-1/h1-2H,(H2,5,6,9)(H2,7,8,10).
What are the key properties of 5-sulfanylidene-1,3,3a,4,6,6a-hexahydroimidazo[4,5-d]imidazol-2-one?
5-sulfanylidene-1,3,3a,4,6,6a-hexahydroimidazo[4,5-d]imidazol-2-one has a molecular weight of 158.19 g/mol, XLogP of -1.57, 0 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-sulfanylidene-1,3,3a,4,6,6a-hexahydroimidazo[4,5-d]imidazol-2-one is sourced from PubChem (CID 2771907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).