3a,6a-diphenyl-4-(3-sulfanylpropyl)-3,6-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione

C19H20N4O2S — CID 122582787

IUPAC3a,6a-diphenyl-4-(3-sulfanylpropyl)-3,6-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione
SMILESO=C1NC2(c3ccccc3)NC(=O)N(CCCS)C2(c2ccccc2)N1
InChIInChI=1S/C19H20N4O2S/c24-16-20-18(14-8-3-1-4-9-14)19(21-16,15-10-5-2-6-11-15)23(12-7-13-26)17(25)22-18/h1-6,8-11,26H,7,12-13H2,(H,22,25)(H2,20,21,24)
InChIKeyZWWGVIIDIPTURB-UHFFFAOYSA-N
MW368.46 g/mol
LogP2.35
Rot. Bonds5

About 3a,6a-diphenyl-4-(3-sulfanylpropyl)-3,6-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione

3a,6a-diphenyl-4-(3-sulfanylpropyl)-3,6-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione (PubChem CID 122582787) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 3a,6a-diphenyl-4-(3-sulfanylpropyl)-3,6-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione.

Molecular Properties

Compound Name3a,6a-diphenyl-4-(3-sulfanylpropyl)-3,6-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione
PubChem CID122582787
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name3a,6a-diphenyl-4-(3-sulfanylpropyl)-3,6-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione
SMILESO=C1NC2(c3ccccc3)NC(=O)N(CCCS)C2(c2ccccc2)N1
InChIInChI=1S/C19H20N4O2S/c24-16-20-18(14-8-3-1-4-9-14)19(21-16,15-10-5-2-6-11-15)23(12-7-13-26)17(25)22-18/h1-6,8-11,26H,7,12-13H2,(H,22,25)(H2,20,21,24)
InChIKeyZWWGVIIDIPTURB-UHFFFAOYSA-N
XLogP2.35
TPSA73.47 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3a,6a-diphenyl-4-(3-sulfanylpropyl)-3,6-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione?
The IUPAC name of 3a,6a-diphenyl-4-(3-sulfanylpropyl)-3,6-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione (CID 122582787) is 3a,6a-diphenyl-4-(3-sulfanylpropyl)-3,6-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione.
What is the SMILES notation for 3a,6a-diphenyl-4-(3-sulfanylpropyl)-3,6-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione?
The canonical SMILES for 3a,6a-diphenyl-4-(3-sulfanylpropyl)-3,6-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione is O=C1NC2(c3ccccc3)NC(=O)N(CCCS)C2(c2ccccc2)N1.
What is the InChIKey of 3a,6a-diphenyl-4-(3-sulfanylpropyl)-3,6-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione?
The InChIKey is ZWWGVIIDIPTURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c24-16-20-18(14-8-3-1-4-9-14)19(21-16,15-10-5-2-6-11-15)23(12-7-13-26)17(25)22-18/h1-6,8-11,26H,7,12-13H2,(H,22,25)(H2,20,21,24).
What are the key properties of 3a,6a-diphenyl-4-(3-sulfanylpropyl)-3,6-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione?
3a,6a-diphenyl-4-(3-sulfanylpropyl)-3,6-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione has a molecular weight of 368.46 g/mol, XLogP of 2.35, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,6a-diphenyl-4-(3-sulfanylpropyl)-3,6-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione is sourced from PubChem (CID 122582787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).