4-isothiocyanato-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

C18H22N2S — CID 19785444

IUPAC4-isothiocyanato-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
SMILESCN1CCC23CCCCC2C1Cc1ccc(N=C=S)cc13
InChIInChI=1S/C18H22N2S/c1-20-9-8-18-7-3-2-4-15(18)17(20)10-13-5-6-14(19-12-21)11-16(13)18/h5-6,11,15,17H,2-4,7-10H2,1H3
InChIKeyBNMGAKYFGHEJFA-UHFFFAOYSA-N
MW298.45 g/mol
LogP4.11
Rot. Bonds1

About 4-isothiocyanato-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

4-isothiocyanato-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene (PubChem CID 19785444) has the molecular formula C18H22N2S and a molecular weight of 298.45 g/mol. Its IUPAC name is 4-isothiocyanato-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene.

Molecular Properties

Compound Name4-isothiocyanato-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
PubChem CID19785444
Molecular FormulaC18H22N2S
Molecular Weight298.45 g/mol
Exact Mass298.15
IUPAC Name4-isothiocyanato-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
SMILESCN1CCC23CCCCC2C1Cc1ccc(N=C=S)cc13
InChIInChI=1S/C18H22N2S/c1-20-9-8-18-7-3-2-4-15(18)17(20)10-13-5-6-14(19-12-21)11-16(13)18/h5-6,11,15,17H,2-4,7-10H2,1H3
InChIKeyBNMGAKYFGHEJFA-UHFFFAOYSA-N
XLogP4.11
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-isothiocyanato-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The IUPAC name of 4-isothiocyanato-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene (CID 19785444) is 4-isothiocyanato-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene.
What is the SMILES notation for 4-isothiocyanato-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The canonical SMILES for 4-isothiocyanato-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene is CN1CCC23CCCCC2C1Cc1ccc(N=C=S)cc13.
What is the InChIKey of 4-isothiocyanato-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The InChIKey is BNMGAKYFGHEJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2S/c1-20-9-8-18-7-3-2-4-15(18)17(20)10-13-5-6-14(19-12-21)11-16(13)18/h5-6,11,15,17H,2-4,7-10H2,1H3.
What are the key properties of 4-isothiocyanato-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
4-isothiocyanato-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene has a molecular weight of 298.45 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isothiocyanato-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene is sourced from PubChem (CID 19785444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).