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

C15H18BrN3S — CID 44583147

IUPAC(11S)-7-bromo-11-methyl-10-(2-methylprop-1-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione
SMILESCC(C)=CN1Cc2c(Br)ccc3[nH]c(=S)n(c23)C[C@@H]1C
InChIInChI=1S/C15H18BrN3S/c1-9(2)6-18-8-11-12(16)4-5-13-14(11)19(7-10(18)3)15(20)17-13/h4-6,10H,7-8H2,1-3H3,(H,17,20)/t10-/m0/s1
InChIKeyYQEKTGDIFUMXQN-JTQLQIEISA-N
MW352.30 g/mol
LogP4.59
Rot. Bonds1

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

(11S)-7-bromo-11-methyl-10-(2-methylprop-1-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione (PubChem CID 44583147) has the molecular formula C15H18BrN3S and a molecular weight of 352.30 g/mol. Its IUPAC name is (11S)-7-bromo-11-methyl-10-(2-methylprop-1-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione.

Molecular Properties

Compound Name(11S)-7-bromo-11-methyl-10-(2-methylprop-1-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione
PubChem CID44583147
Molecular FormulaC15H18BrN3S
Molecular Weight352.30 g/mol
Exact Mass351.04
IUPAC Name(11S)-7-bromo-11-methyl-10-(2-methylprop-1-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione
SMILESCC(C)=CN1Cc2c(Br)ccc3[nH]c(=S)n(c23)C[C@@H]1C
InChIInChI=1S/C15H18BrN3S/c1-9(2)6-18-8-11-12(16)4-5-13-14(11)19(7-10(18)3)15(20)17-13/h4-6,10H,7-8H2,1-3H3,(H,17,20)/t10-/m0/s1
InChIKeyYQEKTGDIFUMXQN-JTQLQIEISA-N
XLogP4.59
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 54.59
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 (11S)-7-bromo-11-methyl-10-(2-methylprop-1-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione?
The IUPAC name of (11S)-7-bromo-11-methyl-10-(2-methylprop-1-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione (CID 44583147) is (11S)-7-bromo-11-methyl-10-(2-methylprop-1-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-bromo-11-methyl-10-(2-methylprop-1-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione?
The canonical SMILES for (11S)-7-bromo-11-methyl-10-(2-methylprop-1-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione is CC(C)=CN1Cc2c(Br)ccc3[nH]c(=S)n(c23)C[C@@H]1C.
What is the InChIKey of (11S)-7-bromo-11-methyl-10-(2-methylprop-1-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione?
The InChIKey is YQEKTGDIFUMXQN-JTQLQIEISA-N. The full InChI is InChI=1S/C15H18BrN3S/c1-9(2)6-18-8-11-12(16)4-5-13-14(11)19(7-10(18)3)15(20)17-13/h4-6,10H,7-8H2,1-3H3,(H,17,20)/t10-/m0/s1.
What are the key properties of (11S)-7-bromo-11-methyl-10-(2-methylprop-1-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione?
(11S)-7-bromo-11-methyl-10-(2-methylprop-1-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione has a molecular weight of 352.30 g/mol, XLogP of 4.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-7-bromo-11-methyl-10-(2-methylprop-1-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione is sourced from PubChem (CID 44583147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).