(12S)-6-chloro-12-methyl-10-(2-methylprop-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione

C15H18ClN3S — CID 3000781

IUPAC(12S)-6-chloro-12-methyl-10-(2-methylprop-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
SMILESC=C(C)CN1Cc2cc(Cl)cc3[nH]c(=S)n(c23)[C@@H](C)C1
InChIInChI=1S/C15H18ClN3S/c1-9(2)6-18-7-10(3)19-14-11(8-18)4-12(16)5-13(14)17-15(19)20/h4-5,10H,1,6-8H2,2-3H3,(H,17,20)/t10-/m0/s1
InChIKeyIHQQZXISEYPLLJ-JTQLQIEISA-N
MW307.85 g/mol
LogP4.30
Rot. Bonds2

About (12S)-6-chloro-12-methyl-10-(2-methylprop-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione

(12S)-6-chloro-12-methyl-10-(2-methylprop-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione (PubChem CID 3000781) has the molecular formula C15H18ClN3S and a molecular weight of 307.85 g/mol. Its IUPAC name is (12S)-6-chloro-12-methyl-10-(2-methylprop-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione.

Molecular Properties

Compound Name(12S)-6-chloro-12-methyl-10-(2-methylprop-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
PubChem CID3000781
Molecular FormulaC15H18ClN3S
Molecular Weight307.85 g/mol
Exact Mass307.09
IUPAC Name(12S)-6-chloro-12-methyl-10-(2-methylprop-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
SMILESC=C(C)CN1Cc2cc(Cl)cc3[nH]c(=S)n(c23)[C@@H](C)C1
InChIInChI=1S/C15H18ClN3S/c1-9(2)6-18-7-10(3)19-14-11(8-18)4-12(16)5-13(14)17-15(19)20/h4-5,10H,1,6-8H2,2-3H3,(H,17,20)/t10-/m0/s1
InChIKeyIHQQZXISEYPLLJ-JTQLQIEISA-N
XLogP4.30
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.85
LogP ≤ 54.30
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 (12S)-6-chloro-12-methyl-10-(2-methylprop-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione?
The IUPAC name of (12S)-6-chloro-12-methyl-10-(2-methylprop-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione (CID 3000781) is (12S)-6-chloro-12-methyl-10-(2-methylprop-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 (12S)-6-chloro-12-methyl-10-(2-methylprop-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione?
The canonical SMILES for (12S)-6-chloro-12-methyl-10-(2-methylprop-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione is C=C(C)CN1Cc2cc(Cl)cc3[nH]c(=S)n(c23)[C@@H](C)C1.
What is the InChIKey of (12S)-6-chloro-12-methyl-10-(2-methylprop-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione?
The InChIKey is IHQQZXISEYPLLJ-JTQLQIEISA-N. The full InChI is InChI=1S/C15H18ClN3S/c1-9(2)6-18-7-10(3)19-14-11(8-18)4-12(16)5-13(14)17-15(19)20/h4-5,10H,1,6-8H2,2-3H3,(H,17,20)/t10-/m0/s1.
What are the key properties of (12S)-6-chloro-12-methyl-10-(2-methylprop-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione?
(12S)-6-chloro-12-methyl-10-(2-methylprop-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione has a molecular weight of 307.85 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-6-chloro-12-methyl-10-(2-methylprop-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione is sourced from PubChem (CID 3000781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).