(9S,12R)-9,12-dimethyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione

C17H23N3S — CID 102250266

IUPAC(9S,12R)-9,12-dimethyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
SMILESCC(C)=CCN1C[C@@H](C)n2c(=S)[nH]c3cccc(c32)[C@@H]1C
InChIInChI=1S/C17H23N3S/c1-11(2)8-9-19-10-12(3)20-16-14(13(19)4)6-5-7-15(16)18-17(20)21/h5-8,12-13H,9-10H2,1-4H3,(H,18,21)/t12-,13+/m1/s1
InChIKeyQJPJZVQFAPXTPA-OLZOCXBDSA-N
MW301.46 g/mol
LogP4.60
Rot. Bonds2

About (9S,12R)-9,12-dimethyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione

(9S,12R)-9,12-dimethyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione (PubChem CID 102250266) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is (9S,12R)-9,12-dimethyl-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 Name(9S,12R)-9,12-dimethyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
PubChem CID102250266
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC Name(9S,12R)-9,12-dimethyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
SMILESCC(C)=CCN1C[C@@H](C)n2c(=S)[nH]c3cccc(c32)[C@@H]1C
InChIInChI=1S/C17H23N3S/c1-11(2)8-9-19-10-12(3)20-16-14(13(19)4)6-5-7-15(16)18-17(20)21/h5-8,12-13H,9-10H2,1-4H3,(H,18,21)/t12-,13+/m1/s1
InChIKeyQJPJZVQFAPXTPA-OLZOCXBDSA-N
XLogP4.60
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 54.60
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'}

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Frequently Asked Questions

What is the IUPAC name of (9S,12R)-9,12-dimethyl-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 (9S,12R)-9,12-dimethyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione (CID 102250266) is (9S,12R)-9,12-dimethyl-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 (9S,12R)-9,12-dimethyl-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 (9S,12R)-9,12-dimethyl-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)=CCN1C[C@@H](C)n2c(=S)[nH]c3cccc(c32)[C@@H]1C.
What is the InChIKey of (9S,12R)-9,12-dimethyl-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 QJPJZVQFAPXTPA-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H23N3S/c1-11(2)8-9-19-10-12(3)20-16-14(13(19)4)6-5-7-15(16)18-17(20)21/h5-8,12-13H,9-10H2,1-4H3,(H,18,21)/t12-,13+/m1/s1.
What are the key properties of (9S,12R)-9,12-dimethyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione?
(9S,12R)-9,12-dimethyl-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 301.46 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,12R)-9,12-dimethyl-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 102250266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).