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

C18H24BrN3S — CID 3000785

IUPAC(11S)-7-bromo-10-(3-ethylpent-2-enyl)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione
SMILESCCC(=CCN1Cc2c(Br)ccc3[nH]c(=S)n(c23)C[C@@H]1C)CC
InChIInChI=1S/C18H24BrN3S/c1-4-13(5-2)8-9-21-11-14-15(19)6-7-16-17(14)22(10-12(21)3)18(23)20-16/h6-8,12H,4-5,9-11H2,1-3H3,(H,20,23)/t12-/m0/s1
InChIKeyFSGXHRCEWOFPRV-LBPRGKRZSA-N
MW394.38 g/mol
LogP5.41
Rot. Bonds4

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

(11S)-7-bromo-10-(3-ethylpent-2-enyl)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione (PubChem CID 3000785) has the molecular formula C18H24BrN3S and a molecular weight of 394.38 g/mol. Its IUPAC name is (11S)-7-bromo-10-(3-ethylpent-2-enyl)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione.

Molecular Properties

Compound Name(11S)-7-bromo-10-(3-ethylpent-2-enyl)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione
PubChem CID3000785
Molecular FormulaC18H24BrN3S
Molecular Weight394.38 g/mol
Exact Mass393.09
IUPAC Name(11S)-7-bromo-10-(3-ethylpent-2-enyl)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione
SMILESCCC(=CCN1Cc2c(Br)ccc3[nH]c(=S)n(c23)C[C@@H]1C)CC
InChIInChI=1S/C18H24BrN3S/c1-4-13(5-2)8-9-21-11-14-15(19)6-7-16-17(14)22(10-12(21)3)18(23)20-16/h6-8,12H,4-5,9-11H2,1-3H3,(H,20,23)/t12-/m0/s1
InChIKeyFSGXHRCEWOFPRV-LBPRGKRZSA-N
XLogP5.41
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.38
LogP ≤ 55.41
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-bromo-10-(3-ethylpent-2-enyl)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione?
The IUPAC name of (11S)-7-bromo-10-(3-ethylpent-2-enyl)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione (CID 3000785) is (11S)-7-bromo-10-(3-ethylpent-2-enyl)-11-methyl-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-10-(3-ethylpent-2-enyl)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione?
The canonical SMILES for (11S)-7-bromo-10-(3-ethylpent-2-enyl)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione is CCC(=CCN1Cc2c(Br)ccc3[nH]c(=S)n(c23)C[C@@H]1C)CC.
What is the InChIKey of (11S)-7-bromo-10-(3-ethylpent-2-enyl)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione?
The InChIKey is FSGXHRCEWOFPRV-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H24BrN3S/c1-4-13(5-2)8-9-21-11-14-15(19)6-7-16-17(14)22(10-12(21)3)18(23)20-16/h6-8,12H,4-5,9-11H2,1-3H3,(H,20,23)/t12-/m0/s1.
What are the key properties of (11S)-7-bromo-10-(3-ethylpent-2-enyl)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione?
(11S)-7-bromo-10-(3-ethylpent-2-enyl)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione has a molecular weight of 394.38 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-7-bromo-10-(3-ethylpent-2-enyl)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione is sourced from PubChem (CID 3000785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).