N-(3-bromophenyl)-3,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-amine

C13H7BrN4S2 — CID 5328424

IUPACN-(3-bromophenyl)-3,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-amine
SMILESBrc1cccc(Nc2ncnc3c2sc2ncsc23)c1
InChIInChI=1S/C13H7BrN4S2/c14-7-2-1-3-8(4-7)18-12-10-9(15-5-16-12)11-13(20-10)17-6-19-11/h1-6H,(H,15,16,18)
InChIKeyRLAGSKIPOCVMQK-UHFFFAOYSA-N
MW363.27 g/mol
LogP4.81
Rot. Bonds2

About N-(3-bromophenyl)-3,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-amine

N-(3-bromophenyl)-3,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-amine (PubChem CID 5328424) has the molecular formula C13H7BrN4S2 and a molecular weight of 363.27 g/mol. Its IUPAC name is N-(3-bromophenyl)-3,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-amine.

Molecular Properties

Compound NameN-(3-bromophenyl)-3,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-amine
PubChem CID5328424
Molecular FormulaC13H7BrN4S2
Molecular Weight363.27 g/mol
Exact Mass361.93
IUPAC NameN-(3-bromophenyl)-3,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-amine
SMILESBrc1cccc(Nc2ncnc3c2sc2ncsc23)c1
InChIInChI=1S/C13H7BrN4S2/c14-7-2-1-3-8(4-7)18-12-10-9(15-5-16-12)11-13(20-10)17-6-19-11/h1-6H,(H,15,16,18)
InChIKeyRLAGSKIPOCVMQK-UHFFFAOYSA-N
XLogP4.81
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.27
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3-bromophenyl)-3,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-3,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-amine?
The IUPAC name of N-(3-bromophenyl)-3,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-amine (CID 5328424) is N-(3-bromophenyl)-3,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-amine.
What is the SMILES notation for N-(3-bromophenyl)-3,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-amine?
The canonical SMILES for N-(3-bromophenyl)-3,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-amine is Brc1cccc(Nc2ncnc3c2sc2ncsc23)c1.
What is the InChIKey of N-(3-bromophenyl)-3,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-amine?
The InChIKey is RLAGSKIPOCVMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrN4S2/c14-7-2-1-3-8(4-7)18-12-10-9(15-5-16-12)11-13(20-10)17-6-19-11/h1-6H,(H,15,16,18).
What are the key properties of N-(3-bromophenyl)-3,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-amine?
N-(3-bromophenyl)-3,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-amine has a molecular weight of 363.27 g/mol, XLogP of 4.81, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-3,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-amine is sourced from PubChem (CID 5328424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).