5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-amine

C12H12N2S — CID 10172206

IUPAC5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-amine
SMILESNc1nc2c(s1)CCCc1ccccc1-2
InChIInChI=1S/C12H12N2S/c13-12-14-11-9-6-2-1-4-8(9)5-3-7-10(11)15-12/h1-2,4,6H,3,5,7H2,(H2,13,14)
InChIKeyNWKXBHRPLGONGL-UHFFFAOYSA-N
MW216.31 g/mol
LogP2.88
Rot. Bonds

About 5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-amine

5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-amine (PubChem CID 10172206) has the molecular formula C12H12N2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-amine.

Molecular Properties

Compound Name5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-amine
PubChem CID10172206
Molecular FormulaC12H12N2S
Molecular Weight216.31 g/mol
Exact Mass216.07
IUPAC Name5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-amine
SMILESNc1nc2c(s1)CCCc1ccccc1-2
InChIInChI=1S/C12H12N2S/c13-12-14-11-9-6-2-1-4-8(9)5-3-7-10(11)15-12/h1-2,4,6H,3,5,7H2,(H2,13,14)
InChIKeyNWKXBHRPLGONGL-UHFFFAOYSA-N
XLogP2.88
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-amine?
The IUPAC name of 5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-amine (CID 10172206) is 5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-amine.
What is the SMILES notation for 5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-amine?
The canonical SMILES for 5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-amine is Nc1nc2c(s1)CCCc1ccccc1-2.
What is the InChIKey of 5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-amine?
The InChIKey is NWKXBHRPLGONGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S/c13-12-14-11-9-6-2-1-4-8(9)5-3-7-10(11)15-12/h1-2,4,6H,3,5,7H2,(H2,13,14).
What are the key properties of 5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-amine?
5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-amine has a molecular weight of 216.31 g/mol, XLogP of 2.88, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-amine is sourced from PubChem (CID 10172206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).