5-(2-methylprop-2-enylsulfanyl)-11-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

C16H22N4S2 — CID 914807

IUPAC5-(2-methylprop-2-enylsulfanyl)-11-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESC=C(C)CSc1nc(N)c2c3c(sc2n1)CN(CCC)CC3
InChIInChI=1S/C16H22N4S2/c1-4-6-20-7-5-11-12(8-20)22-15-13(11)14(17)18-16(19-15)21-9-10(2)3/h2,4-9H2,1,3H3,(H2,17,18,19)
InChIKeyFEHSRHFAAITBSL-UHFFFAOYSA-N
MW334.51 g/mol
LogP3.71
Rot. Bonds5

About 5-(2-methylprop-2-enylsulfanyl)-11-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

5-(2-methylprop-2-enylsulfanyl)-11-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (PubChem CID 914807) has the molecular formula C16H22N4S2 and a molecular weight of 334.51 g/mol. Its IUPAC name is 5-(2-methylprop-2-enylsulfanyl)-11-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.

Molecular Properties

Compound Name5-(2-methylprop-2-enylsulfanyl)-11-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
PubChem CID914807
Molecular FormulaC16H22N4S2
Molecular Weight334.51 g/mol
Exact Mass334.13
IUPAC Name5-(2-methylprop-2-enylsulfanyl)-11-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESC=C(C)CSc1nc(N)c2c3c(sc2n1)CN(CCC)CC3
InChIInChI=1S/C16H22N4S2/c1-4-6-20-7-5-11-12(8-20)22-15-13(11)14(17)18-16(19-15)21-9-10(2)3/h2,4-9H2,1,3H3,(H2,17,18,19)
InChIKeyFEHSRHFAAITBSL-UHFFFAOYSA-N
XLogP3.71
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.51
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylprop-2-enylsulfanyl)-11-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The IUPAC name of 5-(2-methylprop-2-enylsulfanyl)-11-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (CID 914807) is 5-(2-methylprop-2-enylsulfanyl)-11-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.
What is the SMILES notation for 5-(2-methylprop-2-enylsulfanyl)-11-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The canonical SMILES for 5-(2-methylprop-2-enylsulfanyl)-11-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is C=C(C)CSc1nc(N)c2c3c(sc2n1)CN(CCC)CC3.
What is the InChIKey of 5-(2-methylprop-2-enylsulfanyl)-11-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The InChIKey is FEHSRHFAAITBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S2/c1-4-6-20-7-5-11-12(8-20)22-15-13(11)14(17)18-16(19-15)21-9-10(2)3/h2,4-9H2,1,3H3,(H2,17,18,19).
What are the key properties of 5-(2-methylprop-2-enylsulfanyl)-11-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
5-(2-methylprop-2-enylsulfanyl)-11-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine has a molecular weight of 334.51 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylprop-2-enylsulfanyl)-11-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is sourced from PubChem (CID 914807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).