3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one

C22H25N2OS+ — CID 23576

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IUPAC3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one
SMILESO=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1
InChIInChI=1S/C22H25N2OS/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16H2/q+1
InChIKeyCHQOEHPMXSHGCL-UHFFFAOYSA-N
MW365.52 g/mol
LogP3.66
Rot. Bonds4

About 3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one

3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one (PubChem CID 23576) has the molecular formula C22H25N2OS+ and a molecular weight of 365.52 g/mol. Its IUPAC name is 3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one.

Molecular Properties

Compound Name3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one
PubChem CID23576
Molecular FormulaC22H25N2OS+
Molecular Weight365.52 g/mol
Exact Mass365.17
IUPAC Name3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one
SMILESO=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1
InChIInChI=1S/C22H25N2OS/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16H2/q+1
InChIKeyCHQOEHPMXSHGCL-UHFFFAOYSA-N
XLogP3.66
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-Dibenzyltetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one
CID 392715
1,3-Dibenzyltetrahydro-1h-thieno[3,4-d]imidazole-2,4-dione
CID 118509
(3AS-cis)-1,3-Dibenzyltetrahydro-1H-thieno[3,4-D]imidazole-2,4-dione
CID 119817
1,3-Dibenzyltetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one 5,5-dioxide
CID 494330
Imidazo(4,5-c)thieno(1,2-a)thiolium, decahydro-1-benzyl-2-oxo-, chloride
CID 3060770
(1R,2R,6S)-3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one
CID 76962024
(5Z)-5-[(3aS,6aR)-1,3-dibenzyl-2-oxo-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-4-ylidene]pentanoic acid
CID 10927976
(3aS,6aR)-1,3-dibenzyl-3a,6a-dihydrothieno[3,4-d]imidazole-2,4,6-trione
CID 11152366
6-benzyl-7-hydroxy-3-phenyl-(3S, 7aR)-perhydroimidazo[1,5-C][1,3]thiazol-5-one
CID 11450222
(3S,7aR)-6-Benzyl-3-phenyl perhydroimidazo[1,5-c][1,3]thiazol-5,7-dione
CID 11771683
(3aR,8aS,8bS)-1,3-dibenzyl-2-oxodecahydrothieno[1',2':1,2]thieno[3,4-d]imidazol-5-ium bromide
CID 71623254
(3aS,4S,6aR)-1,3-dibenzyl-4-(3-methoxypropyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 9843716

Frequently Asked Questions

What is the IUPAC name of 3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one?
The IUPAC name of 3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one (CID 23576) is 3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one.
What is the SMILES notation for 3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one?
The canonical SMILES for 3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one is O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1.
What is the InChIKey of 3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one?
The InChIKey is CHQOEHPMXSHGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N2OS/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16H2/q+1.
What are the key properties of 3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one?
3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one has a molecular weight of 365.52 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one is sourced from PubChem (CID 23576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).