N,N-diethyl-3,5-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-amine

C15H18N4S — CID 138700308

IUPACN,N-diethyl-3,5-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-amine
SMILESCCN(CC)c1nccc2c1sc1nc(C)nc(C)c12
InChIInChI=1S/C15H18N4S/c1-5-19(6-2)14-13-11(7-8-16-14)12-9(3)17-10(4)18-15(12)20-13/h7-8H,5-6H2,1-4H3
InChIKeyCDNLJBXDHVVSHU-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.70
Rot. Bonds3

About N,N-diethyl-3,5-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-amine

N,N-diethyl-3,5-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-amine (PubChem CID 138700308) has the molecular formula C15H18N4S and a molecular weight of 286.40 g/mol. Its IUPAC name is N,N-diethyl-3,5-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-amine.

Molecular Properties

Compound NameN,N-diethyl-3,5-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-amine
PubChem CID138700308
Molecular FormulaC15H18N4S
Molecular Weight286.40 g/mol
Exact Mass286.13
IUPAC NameN,N-diethyl-3,5-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-amine
SMILESCCN(CC)c1nccc2c1sc1nc(C)nc(C)c12
InChIInChI=1S/C15H18N4S/c1-5-19(6-2)14-13-11(7-8-16-14)12-9(3)17-10(4)18-15(12)20-13/h7-8H,5-6H2,1-4H3
InChIKeyCDNLJBXDHVVSHU-UHFFFAOYSA-N
XLogP3.70
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N,N-diethyl-3,5-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3,5-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-amine?
The IUPAC name of N,N-diethyl-3,5-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-amine (CID 138700308) is N,N-diethyl-3,5-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-amine.
What is the SMILES notation for N,N-diethyl-3,5-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-amine?
The canonical SMILES for N,N-diethyl-3,5-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-amine is CCN(CC)c1nccc2c1sc1nc(C)nc(C)c12.
What is the InChIKey of N,N-diethyl-3,5-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-amine?
The InChIKey is CDNLJBXDHVVSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4S/c1-5-19(6-2)14-13-11(7-8-16-14)12-9(3)17-10(4)18-15(12)20-13/h7-8H,5-6H2,1-4H3.
What are the key properties of N,N-diethyl-3,5-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-amine?
N,N-diethyl-3,5-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-amine has a molecular weight of 286.40 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3,5-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-amine is sourced from PubChem (CID 138700308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).