9-methyl-10-(2-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione

C18H18N2OS — CID 4608056

IUPAC9-methyl-10-(2-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
SMILESCc1ccccc1N1C(=S)NC2CC1(C)Oc1ccccc12
InChIInChI=1S/C18H18N2OS/c1-12-7-3-5-9-15(12)20-17(22)19-14-11-18(20,2)21-16-10-6-4-8-13(14)16/h3-10,14H,11H2,1-2H3,(H,19,22)
InChIKeyOWXKSVYWVVYUEZ-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.93
Rot. Bonds1

About 9-methyl-10-(2-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione

9-methyl-10-(2-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione (PubChem CID 4608056) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is 9-methyl-10-(2-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione.

Molecular Properties

Compound Name9-methyl-10-(2-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
PubChem CID4608056
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC Name9-methyl-10-(2-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
SMILESCc1ccccc1N1C(=S)NC2CC1(C)Oc1ccccc12
InChIInChI=1S/C18H18N2OS/c1-12-7-3-5-9-15(12)20-17(22)19-14-11-18(20,2)21-16-10-6-4-8-13(14)16/h3-10,14H,11H2,1-2H3,(H,19,22)
InChIKeyOWXKSVYWVVYUEZ-UHFFFAOYSA-N
XLogP3.93
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-10-(2-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione?
The IUPAC name of 9-methyl-10-(2-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione (CID 4608056) is 9-methyl-10-(2-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione.
What is the SMILES notation for 9-methyl-10-(2-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione?
The canonical SMILES for 9-methyl-10-(2-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione is Cc1ccccc1N1C(=S)NC2CC1(C)Oc1ccccc12.
What is the InChIKey of 9-methyl-10-(2-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione?
The InChIKey is OWXKSVYWVVYUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS/c1-12-7-3-5-9-15(12)20-17(22)19-14-11-18(20,2)21-16-10-6-4-8-13(14)16/h3-10,14H,11H2,1-2H3,(H,19,22).
What are the key properties of 9-methyl-10-(2-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione?
9-methyl-10-(2-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione has a molecular weight of 310.42 g/mol, XLogP of 3.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-10-(2-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione is sourced from PubChem (CID 4608056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).