5-methoxy-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione

C17H23N3OS — CID 3010445

IUPAC5-methoxy-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
SMILESCOc1ccc2c3c1[nH]c(=S)n3CC(C)N(CC=C(C)C)C2
InChIInChI=1S/C17H23N3OS/c1-11(2)7-8-19-10-13-5-6-14(21-4)15-16(13)20(9-12(19)3)17(22)18-15/h5-7,12H,8-10H2,1-4H3,(H,18,22)
InChIKeyAUIBDFFSDMXZIO-UHFFFAOYSA-N
MW317.46 g/mol
LogP3.88
Rot. Bonds3

About 5-methoxy-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione

5-methoxy-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione (PubChem CID 3010445) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 5-methoxy-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione.

Molecular Properties

Compound Name5-methoxy-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
PubChem CID3010445
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name5-methoxy-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
SMILESCOc1ccc2c3c1[nH]c(=S)n3CC(C)N(CC=C(C)C)C2
InChIInChI=1S/C17H23N3OS/c1-11(2)7-8-19-10-13-5-6-14(21-4)15-16(13)20(9-12(19)3)17(22)18-15/h5-7,12H,8-10H2,1-4H3,(H,18,22)
InChIKeyAUIBDFFSDMXZIO-UHFFFAOYSA-N
XLogP3.88
TPSA33.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione?
The IUPAC name of 5-methoxy-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione (CID 3010445) is 5-methoxy-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione.
What is the SMILES notation for 5-methoxy-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione?
The canonical SMILES for 5-methoxy-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione is COc1ccc2c3c1[nH]c(=S)n3CC(C)N(CC=C(C)C)C2.
What is the InChIKey of 5-methoxy-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione?
The InChIKey is AUIBDFFSDMXZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-11(2)7-8-19-10-13-5-6-14(21-4)15-16(13)20(9-12(19)3)17(22)18-15/h5-7,12H,8-10H2,1-4H3,(H,18,22).
What are the key properties of 5-methoxy-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione?
5-methoxy-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione has a molecular weight of 317.46 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione is sourced from PubChem (CID 3010445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).