11-methyl-10-prop-2-enyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione

C14H17N3S — CID 3010459

IUPAC11-methyl-10-prop-2-enyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
SMILESC=CCN1Cc2cccc3[nH]c(=S)n(c23)CC1C
InChIInChI=1S/C14H17N3S/c1-3-7-16-9-11-5-4-6-12-13(11)17(8-10(16)2)14(18)15-12/h3-6,10H,1,7-9H2,2H3,(H,15,18)
InChIKeySLYGUKSYBMYYJX-UHFFFAOYSA-N
MW259.38 g/mol
LogP3.09
Rot. Bonds2

About 11-methyl-10-prop-2-enyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione

11-methyl-10-prop-2-enyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione (PubChem CID 3010459) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is 11-methyl-10-prop-2-enyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione.

Molecular Properties

Compound Name11-methyl-10-prop-2-enyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
PubChem CID3010459
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name11-methyl-10-prop-2-enyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
SMILESC=CCN1Cc2cccc3[nH]c(=S)n(c23)CC1C
InChIInChI=1S/C14H17N3S/c1-3-7-16-9-11-5-4-6-12-13(11)17(8-10(16)2)14(18)15-12/h3-6,10H,1,7-9H2,2H3,(H,15,18)
InChIKeySLYGUKSYBMYYJX-UHFFFAOYSA-N
XLogP3.09
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 53.09
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 11-methyl-10-prop-2-enyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione?
The IUPAC name of 11-methyl-10-prop-2-enyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione (CID 3010459) is 11-methyl-10-prop-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 11-methyl-10-prop-2-enyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione?
The canonical SMILES for 11-methyl-10-prop-2-enyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione is C=CCN1Cc2cccc3[nH]c(=S)n(c23)CC1C.
What is the InChIKey of 11-methyl-10-prop-2-enyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione?
The InChIKey is SLYGUKSYBMYYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c1-3-7-16-9-11-5-4-6-12-13(11)17(8-10(16)2)14(18)15-12/h3-6,10H,1,7-9H2,2H3,(H,15,18).
What are the key properties of 11-methyl-10-prop-2-enyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione?
11-methyl-10-prop-2-enyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione has a molecular weight of 259.38 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-10-prop-2-enyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione is sourced from PubChem (CID 3010459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).