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

C16H21N3S — CID 3001355

IUPAC9-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
SMILESCC(C)=CCN1CCn2c(=S)[nH]c3cccc(c32)C1C
InChIInChI=1S/C16H21N3S/c1-11(2)7-8-18-9-10-19-15-13(12(18)3)5-4-6-14(15)17-16(19)20/h4-7,12H,8-10H2,1-3H3,(H,17,20)
InChIKeyJOJGWEOPDIEOCI-UHFFFAOYSA-N
MW287.43 g/mol
LogP4.04
Rot. Bonds2

About 9-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione

9-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 3001355) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 9-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 Name9-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
PubChem CID3001355
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC Name9-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
SMILESCC(C)=CCN1CCn2c(=S)[nH]c3cccc(c32)C1C
InChIInChI=1S/C16H21N3S/c1-11(2)7-8-18-9-10-19-15-13(12(18)3)5-4-6-14(15)17-16(19)20/h4-7,12H,8-10H2,1-3H3,(H,17,20)
InChIKeyJOJGWEOPDIEOCI-UHFFFAOYSA-N
XLogP4.04
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-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 9-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione (CID 3001355) is 9-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 9-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 9-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione is CC(C)=CCN1CCn2c(=S)[nH]c3cccc(c32)C1C.
What is the InChIKey of 9-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 JOJGWEOPDIEOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-11(2)7-8-18-9-10-19-15-13(12(18)3)5-4-6-14(15)17-16(19)20/h4-7,12H,8-10H2,1-3H3,(H,17,20).
What are the key properties of 9-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione?
9-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 287.43 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-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 3001355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).