13-thia-4,6,8-triazatricyclo[8.4.0.02,7]tetradeca-1,3,5,7,9-pentaen-3-amine

C10H10N4S — CID 96609950

IUPAC13-thia-4,6,8-triazatricyclo[8.4.0.02,7]tetradeca-1,3,5,7,9-pentaen-3-amine
SMILESNc1ncnc2ncc3c(c12)CSCC3
InChIInChI=1S/C10H10N4S/c11-9-8-7-4-15-2-1-6(7)3-12-10(8)14-5-13-9/h3,5H,1-2,4H2,(H2,11,12,13,14)
InChIKeyRPLOSVFBNRMFEP-UHFFFAOYSA-N
MW218.28 g/mol
LogP1.40
Rot. Bonds

About 13-thia-4,6,8-triazatricyclo[8.4.0.02,7]tetradeca-1,3,5,7,9-pentaen-3-amine

13-thia-4,6,8-triazatricyclo[8.4.0.02,7]tetradeca-1,3,5,7,9-pentaen-3-amine (PubChem CID 96609950) has the molecular formula C10H10N4S and a molecular weight of 218.28 g/mol. Its IUPAC name is 13-thia-4,6,8-triazatricyclo[8.4.0.02,7]tetradeca-1,3,5,7,9-pentaen-3-amine.

Molecular Properties

Compound Name13-thia-4,6,8-triazatricyclo[8.4.0.02,7]tetradeca-1,3,5,7,9-pentaen-3-amine
PubChem CID96609950
Molecular FormulaC10H10N4S
Molecular Weight218.28 g/mol
Exact Mass218.06
IUPAC Name13-thia-4,6,8-triazatricyclo[8.4.0.02,7]tetradeca-1,3,5,7,9-pentaen-3-amine
SMILESNc1ncnc2ncc3c(c12)CSCC3
InChIInChI=1S/C10H10N4S/c11-9-8-7-4-15-2-1-6(7)3-12-10(8)14-5-13-9/h3,5H,1-2,4H2,(H2,11,12,13,14)
InChIKeyRPLOSVFBNRMFEP-UHFFFAOYSA-N
XLogP1.40
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 13-thia-4,6,8-triazatricyclo[8.4.0.02,7]tetradeca-1,3,5,7,9-pentaen-3-amine?
The IUPAC name of 13-thia-4,6,8-triazatricyclo[8.4.0.02,7]tetradeca-1,3,5,7,9-pentaen-3-amine (CID 96609950) is 13-thia-4,6,8-triazatricyclo[8.4.0.02,7]tetradeca-1,3,5,7,9-pentaen-3-amine.
What is the SMILES notation for 13-thia-4,6,8-triazatricyclo[8.4.0.02,7]tetradeca-1,3,5,7,9-pentaen-3-amine?
The canonical SMILES for 13-thia-4,6,8-triazatricyclo[8.4.0.02,7]tetradeca-1,3,5,7,9-pentaen-3-amine is Nc1ncnc2ncc3c(c12)CSCC3.
What is the InChIKey of 13-thia-4,6,8-triazatricyclo[8.4.0.02,7]tetradeca-1,3,5,7,9-pentaen-3-amine?
The InChIKey is RPLOSVFBNRMFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4S/c11-9-8-7-4-15-2-1-6(7)3-12-10(8)14-5-13-9/h3,5H,1-2,4H2,(H2,11,12,13,14).
What are the key properties of 13-thia-4,6,8-triazatricyclo[8.4.0.02,7]tetradeca-1,3,5,7,9-pentaen-3-amine?
13-thia-4,6,8-triazatricyclo[8.4.0.02,7]tetradeca-1,3,5,7,9-pentaen-3-amine has a molecular weight of 218.28 g/mol, XLogP of 1.40, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-thia-4,6,8-triazatricyclo[8.4.0.02,7]tetradeca-1,3,5,7,9-pentaen-3-amine is sourced from PubChem (CID 96609950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).