13-phenyl-11-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4,6-diamine;hydrobromide

C19H14BrN5S2 — CID 52998080

IUPAC13-phenyl-11-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4,6-diamine;hydrobromide
SMILESBr.Nc1nc(N)c2sc3nc(-c4cccs4)cc(-c4ccccc4)c3c2n1
InChIInChI=1S/C19H13N5S2.BrH/c20-17-16-15(23-19(21)24-17)14-11(10-5-2-1-3-6-10)9-12(22-18(14)26-16)13-7-4-8-25-13;/h1-9H,(H4,20,21,23,24);1H
InChIKeyLBSYCPZEJVXINQ-UHFFFAOYSA-N
MW456.39 g/mol
LogP5.38
Rot. Bonds2

About 13-phenyl-11-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4,6-diamine;hydrobromide

13-phenyl-11-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4,6-diamine;hydrobromide (PubChem CID 52998080) has the molecular formula C19H14BrN5S2 and a molecular weight of 456.39 g/mol. Its IUPAC name is 13-phenyl-11-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4,6-diamine;hydrobromide.

Molecular Properties

Compound Name13-phenyl-11-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4,6-diamine;hydrobromide
PubChem CID52998080
Molecular FormulaC19H14BrN5S2
Molecular Weight456.39 g/mol
Exact Mass454.99
IUPAC Name13-phenyl-11-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4,6-diamine;hydrobromide
SMILESBr.Nc1nc(N)c2sc3nc(-c4cccs4)cc(-c4ccccc4)c3c2n1
InChIInChI=1S/C19H13N5S2.BrH/c20-17-16-15(23-19(21)24-17)14-11(10-5-2-1-3-6-10)9-12(22-18(14)26-16)13-7-4-8-25-13;/h1-9H,(H4,20,21,23,24);1H
InChIKeyLBSYCPZEJVXINQ-UHFFFAOYSA-N
XLogP5.38
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.39
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 13-phenyl-11-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4,6-diamine;hydrobromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-phenyl-11-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4,6-diamine;hydrobromide?
The IUPAC name of 13-phenyl-11-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4,6-diamine;hydrobromide (CID 52998080) is 13-phenyl-11-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4,6-diamine;hydrobromide.
What is the SMILES notation for 13-phenyl-11-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4,6-diamine;hydrobromide?
The canonical SMILES for 13-phenyl-11-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4,6-diamine;hydrobromide is Br.Nc1nc(N)c2sc3nc(-c4cccs4)cc(-c4ccccc4)c3c2n1.
What is the InChIKey of 13-phenyl-11-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4,6-diamine;hydrobromide?
The InChIKey is LBSYCPZEJVXINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5S2.BrH/c20-17-16-15(23-19(21)24-17)14-11(10-5-2-1-3-6-10)9-12(22-18(14)26-16)13-7-4-8-25-13;/h1-9H,(H4,20,21,23,24);1H.
What are the key properties of 13-phenyl-11-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4,6-diamine;hydrobromide?
13-phenyl-11-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4,6-diamine;hydrobromide has a molecular weight of 456.39 g/mol, XLogP of 5.38, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-phenyl-11-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4,6-diamine;hydrobromide is sourced from PubChem (CID 52998080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).