N-ethyl-11-methyl-5-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

C15H22N4S — CID 70790088

IUPACN-ethyl-11-methyl-5-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESCCNc1nc(C(C)C)nc2sc3c(c12)CCN(C)C3
InChIInChI=1S/C15H22N4S/c1-5-16-14-12-10-6-7-19(4)8-11(10)20-15(12)18-13(17-14)9(2)3/h9H,5-8H2,1-4H3,(H,16,17,18)
InChIKeyHBXBGOSLLIJCEK-UHFFFAOYSA-N
MW290.44 g/mol
LogP3.23
Rot. Bonds3

About N-ethyl-11-methyl-5-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

N-ethyl-11-methyl-5-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (PubChem CID 70790088) has the molecular formula C15H22N4S and a molecular weight of 290.44 g/mol. Its IUPAC name is N-ethyl-11-methyl-5-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.

Molecular Properties

Compound NameN-ethyl-11-methyl-5-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
PubChem CID70790088
Molecular FormulaC15H22N4S
Molecular Weight290.44 g/mol
Exact Mass290.16
IUPAC NameN-ethyl-11-methyl-5-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESCCNc1nc(C(C)C)nc2sc3c(c12)CCN(C)C3
InChIInChI=1S/C15H22N4S/c1-5-16-14-12-10-6-7-19(4)8-11(10)20-15(12)18-13(17-14)9(2)3/h9H,5-8H2,1-4H3,(H,16,17,18)
InChIKeyHBXBGOSLLIJCEK-UHFFFAOYSA-N
XLogP3.23
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.44
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-11-methyl-5-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The IUPAC name of N-ethyl-11-methyl-5-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (CID 70790088) is N-ethyl-11-methyl-5-propan-2-yl-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 N-ethyl-11-methyl-5-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The canonical SMILES for N-ethyl-11-methyl-5-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is CCNc1nc(C(C)C)nc2sc3c(c12)CCN(C)C3.
What is the InChIKey of N-ethyl-11-methyl-5-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The InChIKey is HBXBGOSLLIJCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4S/c1-5-16-14-12-10-6-7-19(4)8-11(10)20-15(12)18-13(17-14)9(2)3/h9H,5-8H2,1-4H3,(H,16,17,18).
What are the key properties of N-ethyl-11-methyl-5-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
N-ethyl-11-methyl-5-propan-2-yl-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 290.44 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-11-methyl-5-propan-2-yl-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 70790088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).