N-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine

C15H10N4S — CID 2823823

IUPACN-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESc1ccc(Nc2ncnc3c2sc2ncccc23)cc1
InChIInChI=1S/C15H10N4S/c1-2-5-10(6-3-1)19-14-13-12(17-9-18-14)11-7-4-8-16-15(11)20-13/h1-9H,(H,17,18,19)
InChIKeyJGUQMQCFPAZEKI-UHFFFAOYSA-N
MW278.34 g/mol
LogP3.98
Rot. Bonds2

About N-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine

N-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (PubChem CID 2823823) has the molecular formula C15H10N4S and a molecular weight of 278.34 g/mol. Its IUPAC name is N-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine.

Molecular Properties

Compound NameN-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
PubChem CID2823823
Molecular FormulaC15H10N4S
Molecular Weight278.34 g/mol
Exact Mass278.06
IUPAC NameN-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESc1ccc(Nc2ncnc3c2sc2ncccc23)cc1
InChIInChI=1S/C15H10N4S/c1-2-5-10(6-3-1)19-14-13-12(17-9-18-14)11-7-4-8-16-15(11)20-13/h1-9H,(H,17,18,19)
InChIKeyJGUQMQCFPAZEKI-UHFFFAOYSA-N
XLogP3.98
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The IUPAC name of N-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (CID 2823823) is N-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine.
What is the SMILES notation for N-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The canonical SMILES for N-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine is c1ccc(Nc2ncnc3c2sc2ncccc23)cc1.
What is the InChIKey of N-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The InChIKey is JGUQMQCFPAZEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4S/c1-2-5-10(6-3-1)19-14-13-12(17-9-18-14)11-7-4-8-16-15(11)20-13/h1-9H,(H,17,18,19).
What are the key properties of N-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
N-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine has a molecular weight of 278.34 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine is sourced from PubChem (CID 2823823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).