2-[2-(cyclohexen-1-yl)-4-(2-methylimino-1,3-diazinan-5-yl)phenyl]-1-(5-isocyano-1H-imidazol-2-yl)ethanone;sulfur dioxide

C23H26N6O3S — CID 137061619

IUPAC2-[2-(cyclohexen-1-yl)-4-(2-methylimino-1,3-diazinan-5-yl)phenyl]-1-(5-isocyano-1H-imidazol-2-yl)ethanone;sulfur dioxide
SMILESO=S=O.[C-]#[N+]c1cnc(C(=O)Cc2ccc(C3CNC(=NC)NC3)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C23H26N6O.O2S/c1-24-21-14-26-22(29-21)20(30)11-17-9-8-16(18-12-27-23(25-2)28-13-18)10-19(17)15-6-4-3-5-7-15;1-3-2/h6,8-10,14,18H,3-5,7,11-13H2,2H3,(H,26,29)(H2,25,27,28);
InChIKeyIHAKNKPSTKFWHI-UHFFFAOYSA-N
MW466.57 g/mol
LogP2.94
Rot. Bonds5

About 2-[2-(cyclohexen-1-yl)-4-(2-methylimino-1,3-diazinan-5-yl)phenyl]-1-(5-isocyano-1H-imidazol-2-yl)ethanone;sulfur dioxide

2-[2-(cyclohexen-1-yl)-4-(2-methylimino-1,3-diazinan-5-yl)phenyl]-1-(5-isocyano-1H-imidazol-2-yl)ethanone;sulfur dioxide (PubChem CID 137061619) has the molecular formula C23H26N6O3S and a molecular weight of 466.57 g/mol. Its IUPAC name is 2-[2-(cyclohexen-1-yl)-4-(2-methylimino-1,3-diazinan-5-yl)phenyl]-1-(5-isocyano-1H-imidazol-2-yl)ethanone;sulfur dioxide.

Molecular Properties

Compound Name2-[2-(cyclohexen-1-yl)-4-(2-methylimino-1,3-diazinan-5-yl)phenyl]-1-(5-isocyano-1H-imidazol-2-yl)ethanone;sulfur dioxide
PubChem CID137061619
Molecular FormulaC23H26N6O3S
Molecular Weight466.57 g/mol
Exact Mass466.18
IUPAC Name2-[2-(cyclohexen-1-yl)-4-(2-methylimino-1,3-diazinan-5-yl)phenyl]-1-(5-isocyano-1H-imidazol-2-yl)ethanone;sulfur dioxide
SMILESO=S=O.[C-]#[N+]c1cnc(C(=O)Cc2ccc(C3CNC(=NC)NC3)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C23H26N6O.O2S/c1-24-21-14-26-22(29-21)20(30)11-17-9-8-16(18-12-27-23(25-2)28-13-18)10-19(17)15-6-4-3-5-7-15;1-3-2/h6,8-10,14,18H,3-5,7,11-13H2,2H3,(H,26,29)(H2,25,27,28);
InChIKeyIHAKNKPSTKFWHI-UHFFFAOYSA-N
XLogP2.94
TPSA120.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[2-(cyclohexen-1-yl)-4-(2-methylimino-1,3-diazinan-5-yl)phenyl]-1-(5-isocyano-1H-imidazol-2-yl)ethanone;sulfur dioxide with MolForge

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Related Compounds

1H-Imidazol-2-yl(4-methylphenyl)methanone
CID 3661024
[4-(1,1-Dimethylethyl)phenyl]-1H-imidazol-2-ylmethanone
CID 2818529
2-Naphthoylimidazole
CID 53728423
N-(diaminomethylidene)-4-[1-(1H-imidazole-2-carbonyl)piperidin-4-yl]-2-methyl-5-(trifluoromethyl)benzamide
CID 58269632
5-[3-(cyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid
CID 123808744
5-[3-(cyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;trifluoromethanesulfinic acid
CID 161724504
1H-imidazol-2-yl-[2-methyl-4-(trifluoromethyl)phenyl]methanone
CID 102752673
2-(5-fluoro-2-methylphenyl)-1-(1H-imidazol-2-yl)ethanone
CID 105373325
(2-fluoro-4,6-dimethylphenyl)-(1H-imidazol-2-yl)methanone
CID 106880882
2-(4-fluoro-2-methylphenyl)-1-(1H-imidazol-2-yl)ethanone
CID 114347319
1H-Imidazol-2-yl(2-isopropyl-4b,8-dimethyl-4b,5,6,7,8,8a,9,10-octahydro-9-phenanthrenyl)methanone
CID 549396
2-(13'-Deisopropyl-10'-epi-dehydroabietoyl)imidazole
CID 627994

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexen-1-yl)-4-(2-methylimino-1,3-diazinan-5-yl)phenyl]-1-(5-isocyano-1H-imidazol-2-yl)ethanone;sulfur dioxide?
The IUPAC name of 2-[2-(cyclohexen-1-yl)-4-(2-methylimino-1,3-diazinan-5-yl)phenyl]-1-(5-isocyano-1H-imidazol-2-yl)ethanone;sulfur dioxide (CID 137061619) is 2-[2-(cyclohexen-1-yl)-4-(2-methylimino-1,3-diazinan-5-yl)phenyl]-1-(5-isocyano-1H-imidazol-2-yl)ethanone;sulfur dioxide.
What is the SMILES notation for 2-[2-(cyclohexen-1-yl)-4-(2-methylimino-1,3-diazinan-5-yl)phenyl]-1-(5-isocyano-1H-imidazol-2-yl)ethanone;sulfur dioxide?
The canonical SMILES for 2-[2-(cyclohexen-1-yl)-4-(2-methylimino-1,3-diazinan-5-yl)phenyl]-1-(5-isocyano-1H-imidazol-2-yl)ethanone;sulfur dioxide is O=S=O.[C-]#[N+]c1cnc(C(=O)Cc2ccc(C3CNC(=NC)NC3)cc2C2=CCCCC2)[nH]1.
What is the InChIKey of 2-[2-(cyclohexen-1-yl)-4-(2-methylimino-1,3-diazinan-5-yl)phenyl]-1-(5-isocyano-1H-imidazol-2-yl)ethanone;sulfur dioxide?
The InChIKey is IHAKNKPSTKFWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O.O2S/c1-24-21-14-26-22(29-21)20(30)11-17-9-8-16(18-12-27-23(25-2)28-13-18)10-19(17)15-6-4-3-5-7-15;1-3-2/h6,8-10,14,18H,3-5,7,11-13H2,2H3,(H,26,29)(H2,25,27,28);.
What are the key properties of 2-[2-(cyclohexen-1-yl)-4-(2-methylimino-1,3-diazinan-5-yl)phenyl]-1-(5-isocyano-1H-imidazol-2-yl)ethanone;sulfur dioxide?
2-[2-(cyclohexen-1-yl)-4-(2-methylimino-1,3-diazinan-5-yl)phenyl]-1-(5-isocyano-1H-imidazol-2-yl)ethanone;sulfur dioxide has a molecular weight of 466.57 g/mol, XLogP of 2.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexen-1-yl)-4-(2-methylimino-1,3-diazinan-5-yl)phenyl]-1-(5-isocyano-1H-imidazol-2-yl)ethanone;sulfur dioxide is sourced from PubChem (CID 137061619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).