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

C14H20N4S — CID 71033882

IUPACN,5-diethyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESCCNc1nc(CC)nc2sc3c(c12)CCN(C)C3
InChIInChI=1S/C14H20N4S/c1-4-11-16-13(15-5-2)12-9-6-7-18(3)8-10(9)19-14(12)17-11/h4-8H2,1-3H3,(H,15,16,17)
InChIKeyVLCKOZSOCHJKPH-UHFFFAOYSA-N
MW276.41 g/mol
LogP2.67
Rot. Bonds3

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

N,5-diethyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (PubChem CID 71033882) has the molecular formula C14H20N4S and a molecular weight of 276.41 g/mol. Its IUPAC name is N,5-diethyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.

Molecular Properties

Compound NameN,5-diethyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
PubChem CID71033882
Molecular FormulaC14H20N4S
Molecular Weight276.41 g/mol
Exact Mass276.14
IUPAC NameN,5-diethyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESCCNc1nc(CC)nc2sc3c(c12)CCN(C)C3
InChIInChI=1S/C14H20N4S/c1-4-11-16-13(15-5-2)12-9-6-7-18(3)8-10(9)19-14(12)17-11/h4-8H2,1-3H3,(H,15,16,17)
InChIKeyVLCKOZSOCHJKPH-UHFFFAOYSA-N
XLogP2.67
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,5-diethyl-11-methyl-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,5-diethyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (CID 71033882) is N,5-diethyl-11-methyl-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,5-diethyl-11-methyl-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,5-diethyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is CCNc1nc(CC)nc2sc3c(c12)CCN(C)C3.
What is the InChIKey of N,5-diethyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The InChIKey is VLCKOZSOCHJKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4S/c1-4-11-16-13(15-5-2)12-9-6-7-18(3)8-10(9)19-14(12)17-11/h4-8H2,1-3H3,(H,15,16,17).
What are the key properties of N,5-diethyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
N,5-diethyl-11-methyl-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 276.41 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,5-diethyl-11-methyl-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 71033882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).