N-phenyl-5,6λ4,7-trithia-3-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),3-trien-4-amine

C13H12N2S3 — CID 134975479

IUPACN-phenyl-5,6λ4,7-trithia-3-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),3-trien-4-amine
SMILESc1ccc(NC2=NC3=S(S2)SC2=C3CCC2)cc1
InChIInChI=1S/C13H12N2S3/c1-2-5-9(6-3-1)14-13-15-12-10-7-4-8-11(10)16-18(12)17-13/h1-3,5-6H,4,7-8H2,(H,14,15)
InChIKeyPWNPNDJXJHCBKA-UHFFFAOYSA-N
MW292.45 g/mol
LogP4.61
Rot. Bonds1

About N-phenyl-5,6λ4,7-trithia-3-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),3-trien-4-amine

N-phenyl-5,6λ4,7-trithia-3-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),3-trien-4-amine (PubChem CID 134975479) has the molecular formula C13H12N2S3 and a molecular weight of 292.45 g/mol. Its IUPAC name is N-phenyl-5,6λ4,7-trithia-3-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),3-trien-4-amine.

Molecular Properties

Compound NameN-phenyl-5,6λ4,7-trithia-3-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),3-trien-4-amine
PubChem CID134975479
Molecular FormulaC13H12N2S3
Molecular Weight292.45 g/mol
Exact Mass292.02
IUPAC NameN-phenyl-5,6λ4,7-trithia-3-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),3-trien-4-amine
SMILESc1ccc(NC2=NC3=S(S2)SC2=C3CCC2)cc1
InChIInChI=1S/C13H12N2S3/c1-2-5-9(6-3-1)14-13-15-12-10-7-4-8-11(10)16-18(12)17-13/h1-3,5-6H,4,7-8H2,(H,14,15)
InChIKeyPWNPNDJXJHCBKA-UHFFFAOYSA-N
XLogP4.61
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-5,6λ4,7-trithia-3-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),3-trien-4-amine?
The IUPAC name of N-phenyl-5,6λ4,7-trithia-3-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),3-trien-4-amine (CID 134975479) is N-phenyl-5,6λ4,7-trithia-3-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),3-trien-4-amine.
What is the SMILES notation for N-phenyl-5,6λ4,7-trithia-3-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),3-trien-4-amine?
The canonical SMILES for N-phenyl-5,6λ4,7-trithia-3-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),3-trien-4-amine is c1ccc(NC2=NC3=S(S2)SC2=C3CCC2)cc1.
What is the InChIKey of N-phenyl-5,6λ4,7-trithia-3-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),3-trien-4-amine?
The InChIKey is PWNPNDJXJHCBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2S3/c1-2-5-9(6-3-1)14-13-15-12-10-7-4-8-11(10)16-18(12)17-13/h1-3,5-6H,4,7-8H2,(H,14,15).
What are the key properties of N-phenyl-5,6λ4,7-trithia-3-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),3-trien-4-amine?
N-phenyl-5,6λ4,7-trithia-3-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),3-trien-4-amine has a molecular weight of 292.45 g/mol, XLogP of 4.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-5,6λ4,7-trithia-3-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),3-trien-4-amine is sourced from PubChem (CID 134975479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).