10-(3-ethylpent-2-enyl)-7,11-dimethyl-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione

C18H26N4S — CID 3000855

IUPAC10-(3-ethylpent-2-enyl)-7,11-dimethyl-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
SMILESCCC(=CCN1Cc2c(C)ncc3[nH]c(=S)n(c23)CC1C)CC
InChIInChI=1S/C18H26N4S/c1-5-14(6-2)7-8-21-11-15-13(4)19-9-16-17(15)22(10-12(21)3)18(23)20-16/h7,9,12H,5-6,8,10-11H2,1-4H3,(H,20,23)
InChIKeyCUZOKYRINGHTIK-UHFFFAOYSA-N
MW330.50 g/mol
LogP4.35
Rot. Bonds4

About 10-(3-ethylpent-2-enyl)-7,11-dimethyl-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione

10-(3-ethylpent-2-enyl)-7,11-dimethyl-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione (PubChem CID 3000855) has the molecular formula C18H26N4S and a molecular weight of 330.50 g/mol. Its IUPAC name is 10-(3-ethylpent-2-enyl)-7,11-dimethyl-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione.

Molecular Properties

Compound Name10-(3-ethylpent-2-enyl)-7,11-dimethyl-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
PubChem CID3000855
Molecular FormulaC18H26N4S
Molecular Weight330.50 g/mol
Exact Mass330.19
IUPAC Name10-(3-ethylpent-2-enyl)-7,11-dimethyl-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
SMILESCCC(=CCN1Cc2c(C)ncc3[nH]c(=S)n(c23)CC1C)CC
InChIInChI=1S/C18H26N4S/c1-5-14(6-2)7-8-21-11-15-13(4)19-9-16-17(15)22(10-12(21)3)18(23)20-16/h7,9,12H,5-6,8,10-11H2,1-4H3,(H,20,23)
InChIKeyCUZOKYRINGHTIK-UHFFFAOYSA-N
XLogP4.35
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 10-(3-ethylpent-2-enyl)-7,11-dimethyl-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(3-ethylpent-2-enyl)-7,11-dimethyl-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione?
The IUPAC name of 10-(3-ethylpent-2-enyl)-7,11-dimethyl-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione (CID 3000855) is 10-(3-ethylpent-2-enyl)-7,11-dimethyl-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione.
What is the SMILES notation for 10-(3-ethylpent-2-enyl)-7,11-dimethyl-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione?
The canonical SMILES for 10-(3-ethylpent-2-enyl)-7,11-dimethyl-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione is CCC(=CCN1Cc2c(C)ncc3[nH]c(=S)n(c23)CC1C)CC.
What is the InChIKey of 10-(3-ethylpent-2-enyl)-7,11-dimethyl-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione?
The InChIKey is CUZOKYRINGHTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4S/c1-5-14(6-2)7-8-21-11-15-13(4)19-9-16-17(15)22(10-12(21)3)18(23)20-16/h7,9,12H,5-6,8,10-11H2,1-4H3,(H,20,23).
What are the key properties of 10-(3-ethylpent-2-enyl)-7,11-dimethyl-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione?
10-(3-ethylpent-2-enyl)-7,11-dimethyl-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione has a molecular weight of 330.50 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-ethylpent-2-enyl)-7,11-dimethyl-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione is sourced from PubChem (CID 3000855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).