N,N-diethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

C13H17N3S — CID 2337418

IUPACN,N-diethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESCCN(CC)c1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C13H17N3S/c1-3-16(4-2)12-11-9-6-5-7-10(9)17-13(11)15-8-14-12/h8H,3-7H2,1-2H3
InChIKeyWSNGBQQVCAURDS-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.03
Rot. Bonds3

About N,N-diethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

N,N-diethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (PubChem CID 2337418) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is N,N-diethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.

Molecular Properties

Compound NameN,N-diethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
PubChem CID2337418
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC NameN,N-diethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESCCN(CC)c1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C13H17N3S/c1-3-16(4-2)12-11-9-6-5-7-10(9)17-13(11)15-8-14-12/h8H,3-7H2,1-2H3
InChIKeyWSNGBQQVCAURDS-UHFFFAOYSA-N
XLogP3.03
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The IUPAC name of N,N-diethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (CID 2337418) is N,N-diethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.
What is the SMILES notation for N,N-diethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The canonical SMILES for N,N-diethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is CCN(CC)c1ncnc2sc3c(c12)CCC3.
What is the InChIKey of N,N-diethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The InChIKey is WSNGBQQVCAURDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-3-16(4-2)12-11-9-6-5-7-10(9)17-13(11)15-8-14-12/h8H,3-7H2,1-2H3.
What are the key properties of N,N-diethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
N,N-diethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine has a molecular weight of 247.37 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is sourced from PubChem (CID 2337418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).