[4-[imidazol-1-yl-(11-sulfanylidene-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)methyl]phenyl] cyanate

C22H18N4OS — CID 87306361

IUPAC[4-[imidazol-1-yl-(11-sulfanylidene-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)methyl]phenyl] cyanate
SMILESN#COc1ccc(C(c2cc3c4c(c2)CCN4C(=S)CC3)n2ccnc2)cc1
InChIInChI=1S/C22H18N4OS/c23-13-27-19-4-1-15(2-5-19)21(25-10-8-24-14-25)18-11-16-3-6-20(28)26-9-7-17(12-18)22(16)26/h1-2,4-5,8,10-12,14,21H,3,6-7,9H2
InChIKeyODQQKBUGSAXJPY-UHFFFAOYSA-N
MW386.48 g/mol
LogP4.02
Rot. Bonds4

About [4-[imidazol-1-yl-(11-sulfanylidene-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)methyl]phenyl] cyanate

[4-[imidazol-1-yl-(11-sulfanylidene-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)methyl]phenyl] cyanate (PubChem CID 87306361) has the molecular formula C22H18N4OS and a molecular weight of 386.48 g/mol. Its IUPAC name is [4-[imidazol-1-yl-(11-sulfanylidene-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)methyl]phenyl] cyanate.

Molecular Properties

Compound Name[4-[imidazol-1-yl-(11-sulfanylidene-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)methyl]phenyl] cyanate
PubChem CID87306361
Molecular FormulaC22H18N4OS
Molecular Weight386.48 g/mol
Exact Mass386.12
IUPAC Name[4-[imidazol-1-yl-(11-sulfanylidene-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)methyl]phenyl] cyanate
SMILESN#COc1ccc(C(c2cc3c4c(c2)CCN4C(=S)CC3)n2ccnc2)cc1
InChIInChI=1S/C22H18N4OS/c23-13-27-19-4-1-15(2-5-19)21(25-10-8-24-14-25)18-11-16-3-6-20(28)26-9-7-17(12-18)22(16)26/h1-2,4-5,8,10-12,14,21H,3,6-7,9H2
InChIKeyODQQKBUGSAXJPY-UHFFFAOYSA-N
XLogP4.02
TPSA54.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

9-(3-chlorophenyl)-6-[(4-chlorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene
CID 142643483
6-[cyclopropyl(imidazol-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(1-imidazol-1-ylbutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(1-imidazol-1-yl-2-methylpropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-[imidazol-1-yl(phenyl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-(1-imidazol-1-ylpropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 158125952
1-benzhydrylimidazole;hydrobromide
CID 174865219
9-(3-chlorophenyl)-6-[(4-chlorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-11-thione
CID 18431482
6-[5-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione
CID 58255575
5-[imidazol-1-yl(phenyl)methyl]-2,3-dihydro-1H-benzimidazole
CID 174253114
6-[imidazol-1-yl(phenyl)methyl]-2,3-dimethylquinoxaline
CID 19875835
4-[imidazol-1-yl-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]benzonitrile
CID 58828727
1-[4-[imidazol-1-yl(phenyl)methyl]phenyl]imidazole
CID 14594096
5-methyl-6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-thione
CID 58255666
[4-[amino-(4-cyanatophenyl)methyl]phenyl] cyanate
CID 67743158
1-[(R)-(4-chlorophenyl)-(4-pyrrol-1-ylphenyl)methyl]imidazole
CID 57395780

Frequently Asked Questions

What is the IUPAC name of [4-[imidazol-1-yl-(11-sulfanylidene-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)methyl]phenyl] cyanate?
The IUPAC name of [4-[imidazol-1-yl-(11-sulfanylidene-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)methyl]phenyl] cyanate (CID 87306361) is [4-[imidazol-1-yl-(11-sulfanylidene-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)methyl]phenyl] cyanate.
What is the SMILES notation for [4-[imidazol-1-yl-(11-sulfanylidene-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)methyl]phenyl] cyanate?
The canonical SMILES for [4-[imidazol-1-yl-(11-sulfanylidene-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)methyl]phenyl] cyanate is N#COc1ccc(C(c2cc3c4c(c2)CCN4C(=S)CC3)n2ccnc2)cc1.
What is the InChIKey of [4-[imidazol-1-yl-(11-sulfanylidene-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)methyl]phenyl] cyanate?
The InChIKey is ODQQKBUGSAXJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4OS/c23-13-27-19-4-1-15(2-5-19)21(25-10-8-24-14-25)18-11-16-3-6-20(28)26-9-7-17(12-18)22(16)26/h1-2,4-5,8,10-12,14,21H,3,6-7,9H2.
What are the key properties of [4-[imidazol-1-yl-(11-sulfanylidene-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)methyl]phenyl] cyanate?
[4-[imidazol-1-yl-(11-sulfanylidene-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)methyl]phenyl] cyanate has a molecular weight of 386.48 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[imidazol-1-yl-(11-sulfanylidene-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)methyl]phenyl] cyanate is sourced from PubChem (CID 87306361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).