N,N-dimethyl-2-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylsulfanyl)ethanamine

C15H16N6S2 — CID 135554538

IUPACN,N-dimethyl-2-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylsulfanyl)ethanamine
SMILESCN(C)CCSc1nnc2c3c(cnn12)Sc1ccccc1N3
InChIInChI=1S/C15H16N6S2/c1-20(2)7-8-22-15-19-18-14-13-12(9-16-21(14)15)23-11-6-4-3-5-10(11)17-13/h3-6,9,17H,7-8H2,1-2H3
InChIKeyILFUSHUMUQBRLJ-UHFFFAOYSA-N
MW344.47 g/mol
LogP2.99
Rot. Bonds4

About N,N-dimethyl-2-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylsulfanyl)ethanamine

N,N-dimethyl-2-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylsulfanyl)ethanamine (PubChem CID 135554538) has the molecular formula C15H16N6S2 and a molecular weight of 344.47 g/mol. Its IUPAC name is N,N-dimethyl-2-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylsulfanyl)ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylsulfanyl)ethanamine
PubChem CID135554538
Molecular FormulaC15H16N6S2
Molecular Weight344.47 g/mol
Exact Mass344.09
IUPAC NameN,N-dimethyl-2-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylsulfanyl)ethanamine
SMILESCN(C)CCSc1nnc2c3c(cnn12)Sc1ccccc1N3
InChIInChI=1S/C15H16N6S2/c1-20(2)7-8-22-15-19-18-14-13-12(9-16-21(14)15)23-11-6-4-3-5-10(11)17-13/h3-6,9,17H,7-8H2,1-2H3
InChIKeyILFUSHUMUQBRLJ-UHFFFAOYSA-N
XLogP2.99
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.47
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N,N-dimethyl-2-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylsulfanyl)ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylsulfanyl)ethanamine?
The IUPAC name of N,N-dimethyl-2-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylsulfanyl)ethanamine (CID 135554538) is N,N-dimethyl-2-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylsulfanyl)ethanamine.
What is the SMILES notation for N,N-dimethyl-2-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylsulfanyl)ethanamine?
The canonical SMILES for N,N-dimethyl-2-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylsulfanyl)ethanamine is CN(C)CCSc1nnc2c3c(cnn12)Sc1ccccc1N3.
What is the InChIKey of N,N-dimethyl-2-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylsulfanyl)ethanamine?
The InChIKey is ILFUSHUMUQBRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6S2/c1-20(2)7-8-22-15-19-18-14-13-12(9-16-21(14)15)23-11-6-4-3-5-10(11)17-13/h3-6,9,17H,7-8H2,1-2H3.
What are the key properties of N,N-dimethyl-2-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylsulfanyl)ethanamine?
N,N-dimethyl-2-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylsulfanyl)ethanamine has a molecular weight of 344.47 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylsulfanyl)ethanamine is sourced from PubChem (CID 135554538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).