3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-amine

C15H10N2S2 — CID 13152287

IUPAC3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-amine
SMILESNc1nc2c(s1)-c1ccccc1Sc1ccccc1-2
InChIInChI=1S/C15H10N2S2/c16-15-17-13-9-5-1-3-7-11(9)18-12-8-4-2-6-10(12)14(13)19-15/h1-8H,(H2,16,17)
InChIKeyYNRJLQPCLRWPLU-UHFFFAOYSA-N
MW282.39 g/mol
LogP4.52
Rot. Bonds

About 3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-amine

3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-amine (PubChem CID 13152287) has the molecular formula C15H10N2S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is 3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-amine.

Molecular Properties

Compound Name3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-amine
PubChem CID13152287
Molecular FormulaC15H10N2S2
Molecular Weight282.39 g/mol
Exact Mass282.03
IUPAC Name3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-amine
SMILESNc1nc2c(s1)-c1ccccc1Sc1ccccc1-2
InChIInChI=1S/C15H10N2S2/c16-15-17-13-9-5-1-3-7-11(9)18-12-8-4-2-6-10(12)14(13)19-15/h1-8H,(H2,16,17)
InChIKeyYNRJLQPCLRWPLU-UHFFFAOYSA-N
XLogP4.52
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-amine?
The IUPAC name of 3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-amine (CID 13152287) is 3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-amine.
What is the SMILES notation for 3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-amine?
The canonical SMILES for 3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-amine is Nc1nc2c(s1)-c1ccccc1Sc1ccccc1-2.
What is the InChIKey of 3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-amine?
The InChIKey is YNRJLQPCLRWPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2S2/c16-15-17-13-9-5-1-3-7-11(9)18-12-8-4-2-6-10(12)14(13)19-15/h1-8H,(H2,16,17).
What are the key properties of 3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-amine?
3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-amine has a molecular weight of 282.39 g/mol, XLogP of 4.52, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-amine is sourced from PubChem (CID 13152287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).