5-[2-(2-nitrophenyl)sulfanylphenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

C20H22N6O2S — CID 169378460

About 5-[2-(2-nitrophenyl)sulfanylphenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

5-[2-(2-nitrophenyl)sulfanylphenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169378460) has the molecular formula C20H22N6O2S and a molecular weight of 410.50 g/mol. Its IUPAC name is 5-[2-(2-nitrophenyl)sulfanylphenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

• Compound Name: 5-[2-(2-nitrophenyl)sulfanylphenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
• PubChem CID: 169378460
• Molecular Formula: C20H22N6O2S
• Molecular Weight: 410.50 g/mol
• Exact Mass: 410.15
• IUPAC Name: 5-[2-(2-nitrophenyl)sulfanylphenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
• SMILES: NC1=NC2(CCCCC2)N(c2ccccc2Sc2ccccc2[N+](=O)[O-])C(N)=N1
• InChI: InChI=1S/C20H22N6O2S/c21-18-23-19(22)25(20(24-18)12-6-1-7-13-20)14-8-2-4-10-16(14)29-17-11-5-3-9-15(17)26(27)28/h2-5,8-11H,1,6-7,12-13H2,(H4,21,22,23,24)
• InChIKey: WWIFZAIXVLQFBV-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 123.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.50
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-nitrophenyl)sulfanylphenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?

The IUPAC name of 5-[2-(2-nitrophenyl)sulfanylphenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169378460) is 5-[2-(2-nitrophenyl)sulfanylphenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

What is the SMILES notation for 5-[2-(2-nitrophenyl)sulfanylphenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?

The canonical SMILES for 5-[2-(2-nitrophenyl)sulfanylphenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is NC1=NC2(CCCCC2)N(c2ccccc2Sc2ccccc2[N+](=O)[O-])C(N)=N1.

What is the InChIKey of 5-[2-(2-nitrophenyl)sulfanylphenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?

The InChIKey is WWIFZAIXVLQFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2S/c21-18-23-19(22)25(20(24-18)12-6-1-7-13-20)14-8-2-4-10-16(14)29-17-11-5-3-9-15(17)26(27)28/h2-5,8-11H,1,6-7,12-13H2,(H4,21,22,23,24).

What are the key properties of 5-[2-(2-nitrophenyl)sulfanylphenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?

5-[2-(2-nitrophenyl)sulfanylphenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 410.50 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(2-nitrophenyl)sulfanylphenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169378460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).