N-ethyl-6-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),4,8-tetraen-8-amine

C12H14N2S — CID 66354554

IUPACN-ethyl-6-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),4,8-tetraen-8-amine
SMILESCCNc1c2c(nc3ccsc13)CCC2
InChIInChI=1S/C12H14N2S/c1-2-13-11-8-4-3-5-9(8)14-10-6-7-15-12(10)11/h6-7H,2-5H2,1H3,(H,13,14)
InChIKeyYDPHWEDQIXKQPI-UHFFFAOYSA-N
MW218.32 g/mol
LogP3.22
Rot. Bonds2

About N-ethyl-6-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),4,8-tetraen-8-amine

N-ethyl-6-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),4,8-tetraen-8-amine (PubChem CID 66354554) has the molecular formula C12H14N2S and a molecular weight of 218.32 g/mol. Its IUPAC name is N-ethyl-6-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),4,8-tetraen-8-amine.

Molecular Properties

Compound NameN-ethyl-6-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),4,8-tetraen-8-amine
PubChem CID66354554
Molecular FormulaC12H14N2S
Molecular Weight218.32 g/mol
Exact Mass218.09
IUPAC NameN-ethyl-6-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),4,8-tetraen-8-amine
SMILESCCNc1c2c(nc3ccsc13)CCC2
InChIInChI=1S/C12H14N2S/c1-2-13-11-8-4-3-5-9(8)14-10-6-7-15-12(10)11/h6-7H,2-5H2,1H3,(H,13,14)
InChIKeyYDPHWEDQIXKQPI-UHFFFAOYSA-N
XLogP3.22
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),4,8-tetraen-8-amine?
The IUPAC name of N-ethyl-6-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),4,8-tetraen-8-amine (CID 66354554) is N-ethyl-6-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),4,8-tetraen-8-amine.
What is the SMILES notation for N-ethyl-6-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),4,8-tetraen-8-amine?
The canonical SMILES for N-ethyl-6-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),4,8-tetraen-8-amine is CCNc1c2c(nc3ccsc13)CCC2.
What is the InChIKey of N-ethyl-6-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),4,8-tetraen-8-amine?
The InChIKey is YDPHWEDQIXKQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S/c1-2-13-11-8-4-3-5-9(8)14-10-6-7-15-12(10)11/h6-7H,2-5H2,1H3,(H,13,14).
What are the key properties of N-ethyl-6-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),4,8-tetraen-8-amine?
N-ethyl-6-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),4,8-tetraen-8-amine has a molecular weight of 218.32 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),4,8-tetraen-8-amine is sourced from PubChem (CID 66354554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).