10-(3,5-dimethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione

C19H20N2OS — CID 43840776

IUPAC10-(3,5-dimethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
SMILESCc1cc(C)cc(N2C(=S)NC3CC2(C)Oc2ccccc23)c1
InChIInChI=1S/C19H20N2OS/c1-12-8-13(2)10-14(9-12)21-18(23)20-16-11-19(21,3)22-17-7-5-4-6-15(16)17/h4-10,16H,11H2,1-3H3,(H,20,23)
InChIKeyLKFXKGQFFCPCDQ-UHFFFAOYSA-N
MW324.45 g/mol
LogP4.24
Rot. Bonds1

About 10-(3,5-dimethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione

10-(3,5-dimethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione (PubChem CID 43840776) has the molecular formula C19H20N2OS and a molecular weight of 324.45 g/mol. Its IUPAC name is 10-(3,5-dimethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione.

Molecular Properties

Compound Name10-(3,5-dimethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
PubChem CID43840776
Molecular FormulaC19H20N2OS
Molecular Weight324.45 g/mol
Exact Mass324.13
IUPAC Name10-(3,5-dimethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
SMILESCc1cc(C)cc(N2C(=S)NC3CC2(C)Oc2ccccc23)c1
InChIInChI=1S/C19H20N2OS/c1-12-8-13(2)10-14(9-12)21-18(23)20-16-11-19(21,3)22-17-7-5-4-6-15(16)17/h4-10,16H,11H2,1-3H3,(H,20,23)
InChIKeyLKFXKGQFFCPCDQ-UHFFFAOYSA-N
XLogP4.24
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 54.24
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 10-(3,5-dimethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione?
The IUPAC name of 10-(3,5-dimethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione (CID 43840776) is 10-(3,5-dimethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione.
What is the SMILES notation for 10-(3,5-dimethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione?
The canonical SMILES for 10-(3,5-dimethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione is Cc1cc(C)cc(N2C(=S)NC3CC2(C)Oc2ccccc23)c1.
What is the InChIKey of 10-(3,5-dimethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione?
The InChIKey is LKFXKGQFFCPCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2OS/c1-12-8-13(2)10-14(9-12)21-18(23)20-16-11-19(21,3)22-17-7-5-4-6-15(16)17/h4-10,16H,11H2,1-3H3,(H,20,23).
What are the key properties of 10-(3,5-dimethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione?
10-(3,5-dimethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione has a molecular weight of 324.45 g/mol, XLogP of 4.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3,5-dimethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione is sourced from PubChem (CID 43840776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).