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

C16H26N4OS — CID 11381696

IUPAC3,6-dicyclohexyl-5-sulfanylidene-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazol-2-one
SMILESO=C1NC2C(NC(=S)N2C2CCCCC2)N1C1CCCCC1
InChIInChI=1S/C16H26N4OS/c21-15-17-13-14(19(15)11-7-3-1-4-8-11)18-16(22)20(13)12-9-5-2-6-10-12/h11-14H,1-10H2,(H,17,21)(H,18,22)
InChIKeyYZBFWDYKEVBOJR-UHFFFAOYSA-N
MW322.48 g/mol
LogP2.52
Rot. Bonds2

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

3,6-dicyclohexyl-5-sulfanylidene-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazol-2-one (PubChem CID 11381696) has the molecular formula C16H26N4OS and a molecular weight of 322.48 g/mol. Its IUPAC name is 3,6-dicyclohexyl-5-sulfanylidene-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazol-2-one.

Molecular Properties

Compound Name3,6-dicyclohexyl-5-sulfanylidene-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazol-2-one
PubChem CID11381696
Molecular FormulaC16H26N4OS
Molecular Weight322.48 g/mol
Exact Mass322.18
IUPAC Name3,6-dicyclohexyl-5-sulfanylidene-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazol-2-one
SMILESO=C1NC2C(NC(=S)N2C2CCCCC2)N1C1CCCCC1
InChIInChI=1S/C16H26N4OS/c21-15-17-13-14(19(15)11-7-3-1-4-8-11)18-16(22)20(13)12-9-5-2-6-10-12/h11-14H,1-10H2,(H,17,21)(H,18,22)
InChIKeyYZBFWDYKEVBOJR-UHFFFAOYSA-N
XLogP2.52
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 52.52
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-5-sulfanylidene-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazol-2-one?
The IUPAC name of 3,6-dicyclohexyl-5-sulfanylidene-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazol-2-one (CID 11381696) is 3,6-dicyclohexyl-5-sulfanylidene-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazol-2-one.
What is the SMILES notation for 3,6-dicyclohexyl-5-sulfanylidene-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazol-2-one?
The canonical SMILES for 3,6-dicyclohexyl-5-sulfanylidene-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazol-2-one is O=C1NC2C(NC(=S)N2C2CCCCC2)N1C1CCCCC1.
What is the InChIKey of 3,6-dicyclohexyl-5-sulfanylidene-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazol-2-one?
The InChIKey is YZBFWDYKEVBOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4OS/c21-15-17-13-14(19(15)11-7-3-1-4-8-11)18-16(22)20(13)12-9-5-2-6-10-12/h11-14H,1-10H2,(H,17,21)(H,18,22).
What are the key properties of 3,6-dicyclohexyl-5-sulfanylidene-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazol-2-one?
3,6-dicyclohexyl-5-sulfanylidene-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazol-2-one has a molecular weight of 322.48 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dicyclohexyl-5-sulfanylidene-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazol-2-one is sourced from PubChem (CID 11381696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).