(1S,8R)-1,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2,6-diene-5-thione

C11H15N3S — CID 40559244

IUPAC(1S,8R)-1,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2,6-diene-5-thione
SMILESCC1(C)[C@H]2CC[C@]1(C)c1n[nH]c(=S)nc12
InChIInChI=1S/C11H15N3S/c1-10(2)6-4-5-11(10,3)8-7(6)12-9(15)14-13-8/h6H,4-5H2,1-3H3,(H,12,14,15)/t6-,11+/m0/s1
InChIKeyUJACBIJGKMHVFB-UPONEAKYSA-N
MW221.33 g/mol
LogP2.71
Rot. Bonds

About (1S,8R)-1,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2,6-diene-5-thione

(1S,8R)-1,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2,6-diene-5-thione (PubChem CID 40559244) has the molecular formula C11H15N3S and a molecular weight of 221.33 g/mol. Its IUPAC name is (1S,8R)-1,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2,6-diene-5-thione.

Molecular Properties

Compound Name(1S,8R)-1,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2,6-diene-5-thione
PubChem CID40559244
Molecular FormulaC11H15N3S
Molecular Weight221.33 g/mol
Exact Mass221.10
IUPAC Name(1S,8R)-1,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2,6-diene-5-thione
SMILESCC1(C)[C@H]2CC[C@]1(C)c1n[nH]c(=S)nc12
InChIInChI=1S/C11H15N3S/c1-10(2)6-4-5-11(10,3)8-7(6)12-9(15)14-13-8/h6H,4-5H2,1-3H3,(H,12,14,15)/t6-,11+/m0/s1
InChIKeyUJACBIJGKMHVFB-UPONEAKYSA-N
XLogP2.71
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (1S,8R)-1,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2,6-diene-5-thione?
The IUPAC name of (1S,8R)-1,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2,6-diene-5-thione (CID 40559244) is (1S,8R)-1,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2,6-diene-5-thione.
What is the SMILES notation for (1S,8R)-1,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2,6-diene-5-thione?
The canonical SMILES for (1S,8R)-1,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2,6-diene-5-thione is CC1(C)[C@H]2CC[C@]1(C)c1n[nH]c(=S)nc12.
What is the InChIKey of (1S,8R)-1,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2,6-diene-5-thione?
The InChIKey is UJACBIJGKMHVFB-UPONEAKYSA-N. The full InChI is InChI=1S/C11H15N3S/c1-10(2)6-4-5-11(10,3)8-7(6)12-9(15)14-13-8/h6H,4-5H2,1-3H3,(H,12,14,15)/t6-,11+/m0/s1.
What are the key properties of (1S,8R)-1,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2,6-diene-5-thione?
(1S,8R)-1,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2,6-diene-5-thione has a molecular weight of 221.33 g/mol, XLogP of 2.71, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-1,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2,6-diene-5-thione is sourced from PubChem (CID 40559244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).