(11S)-7,11-dimethyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione

C17H23N3S — CID 3000849

IUPAC(11S)-7,11-dimethyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione
SMILESCC(C)=CCN1Cc2c(C)ccc3[nH]c(=S)n(c23)C[C@@H]1C
InChIInChI=1S/C17H23N3S/c1-11(2)7-8-19-10-14-12(3)5-6-15-16(14)20(9-13(19)4)17(21)18-15/h5-7,13H,8-10H2,1-4H3,(H,18,21)/t13-/m0/s1
InChIKeyRZFLHYQFGJSNNI-ZDUSSCGKSA-N
MW301.46 g/mol
LogP4.18
Rot. Bonds2

About (11S)-7,11-dimethyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione

(11S)-7,11-dimethyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione (PubChem CID 3000849) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is (11S)-7,11-dimethyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione.

Molecular Properties

Compound Name(11S)-7,11-dimethyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione
PubChem CID3000849
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC Name(11S)-7,11-dimethyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione
SMILESCC(C)=CCN1Cc2c(C)ccc3[nH]c(=S)n(c23)C[C@@H]1C
InChIInChI=1S/C17H23N3S/c1-11(2)7-8-19-10-14-12(3)5-6-15-16(14)20(9-13(19)4)17(21)18-15/h5-7,13H,8-10H2,1-4H3,(H,18,21)/t13-/m0/s1
InChIKeyRZFLHYQFGJSNNI-ZDUSSCGKSA-N
XLogP4.18
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 ≤ 54.18
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 (11S)-7,11-dimethyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione?
The IUPAC name of (11S)-7,11-dimethyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione (CID 3000849) is (11S)-7,11-dimethyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione.
What is the SMILES notation for (11S)-7,11-dimethyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione?
The canonical SMILES for (11S)-7,11-dimethyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione is CC(C)=CCN1Cc2c(C)ccc3[nH]c(=S)n(c23)C[C@@H]1C.
What is the InChIKey of (11S)-7,11-dimethyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione?
The InChIKey is RZFLHYQFGJSNNI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23N3S/c1-11(2)7-8-19-10-14-12(3)5-6-15-16(14)20(9-13(19)4)17(21)18-15/h5-7,13H,8-10H2,1-4H3,(H,18,21)/t13-/m0/s1.
What are the key properties of (11S)-7,11-dimethyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione?
(11S)-7,11-dimethyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione has a molecular weight of 301.46 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-7,11-dimethyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione is sourced from PubChem (CID 3000849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).