3,6-dicyclohexyl-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dithione

C16H26N4S2 — CID 11439182

IUPAC3,6-dicyclohexyl-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dithione
SMILESS=C1NC2C(NC(=S)N2C2CCCCC2)N1C1CCCCC1
InChIInChI=1S/C16H26N4S2/c21-15-18-14-13(19(15)11-7-3-1-4-8-11)17-16(22)20(14)12-9-5-2-6-10-12/h11-14H,1-10H2,(H,17,22)(H,18,21)
InChIKeyRRWWKLHNDUXPBY-UHFFFAOYSA-N
MW338.55 g/mol
LogP2.68
Rot. Bonds2

About 3,6-dicyclohexyl-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dithione

3,6-dicyclohexyl-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dithione (PubChem CID 11439182) has the molecular formula C16H26N4S2 and a molecular weight of 338.55 g/mol. Its IUPAC name is 3,6-dicyclohexyl-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dithione.

Molecular Properties

Compound Name3,6-dicyclohexyl-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dithione
PubChem CID11439182
Molecular FormulaC16H26N4S2
Molecular Weight338.55 g/mol
Exact Mass338.16
IUPAC Name3,6-dicyclohexyl-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dithione
SMILESS=C1NC2C(NC(=S)N2C2CCCCC2)N1C1CCCCC1
InChIInChI=1S/C16H26N4S2/c21-15-18-14-13(19(15)11-7-3-1-4-8-11)17-16(22)20(14)12-9-5-2-6-10-12/h11-14H,1-10H2,(H,17,22)(H,18,21)
InChIKeyRRWWKLHNDUXPBY-UHFFFAOYSA-N
XLogP2.68
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.55
LogP ≤ 52.68
H-Bond Donors ≤ 52
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 3,6-dicyclohexyl-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dithione?
The IUPAC name of 3,6-dicyclohexyl-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dithione (CID 11439182) is 3,6-dicyclohexyl-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dithione.
What is the SMILES notation for 3,6-dicyclohexyl-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dithione?
The canonical SMILES for 3,6-dicyclohexyl-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dithione is S=C1NC2C(NC(=S)N2C2CCCCC2)N1C1CCCCC1.
What is the InChIKey of 3,6-dicyclohexyl-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dithione?
The InChIKey is RRWWKLHNDUXPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4S2/c21-15-18-14-13(19(15)11-7-3-1-4-8-11)17-16(22)20(14)12-9-5-2-6-10-12/h11-14H,1-10H2,(H,17,22)(H,18,21).
What are the key properties of 3,6-dicyclohexyl-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dithione?
3,6-dicyclohexyl-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dithione has a molecular weight of 338.55 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dicyclohexyl-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dithione is sourced from PubChem (CID 11439182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).