[2-[[5,7-bis(sulfanyl)naphthalen-2-yl]diazenyl]-5-[[4-fluoro-6-(4-sulfanylanilino)-1,3,5-triazin-2-yl]amino]phenyl]urea

C26H20FN9OS3 — CID 136638929

About [2-[[5,7-bis(sulfanyl)naphthalen-2-yl]diazenyl]-5-[[4-fluoro-6-(4-sulfanylanilino)-1,3,5-triazin-2-yl]amino]phenyl]urea

[2-[[5,7-bis(sulfanyl)naphthalen-2-yl]diazenyl]-5-[[4-fluoro-6-(4-sulfanylanilino)-1,3,5-triazin-2-yl]amino]phenyl]urea (PubChem CID 136638929) has the molecular formula C26H20FN9OS3 and a molecular weight of 589.71 g/mol. Its IUPAC name is [2-[[5,7-bis(sulfanyl)naphthalen-2-yl]diazenyl]-5-[[4-fluoro-6-(4-sulfanylanilino)-1,3,5-triazin-2-yl]amino]phenyl]urea.

Molecular Properties

• Compound Name: [2-[[5,7-bis(sulfanyl)naphthalen-2-yl]diazenyl]-5-[[4-fluoro-6-(4-sulfanylanilino)-1,3,5-triazin-2-yl]amino]phenyl]urea
• PubChem CID: 136638929
• Molecular Formula: C26H20FN9OS3
• Molecular Weight: 589.71 g/mol
• Exact Mass: 589.09
• IUPAC Name: [2-[[5,7-bis(sulfanyl)naphthalen-2-yl]diazenyl]-5-[[4-fluoro-6-(4-sulfanylanilino)-1,3,5-triazin-2-yl]amino]phenyl]urea
• SMILES: NC(=O)Nc1cc(Nc2nc(F)nc(Nc3ccc(S)cc3)n2)ccc1/N=N/c1ccc2c(S)cc(S)cc2c1
• InChI: InChI=1S/C26H20FN9OS3/c27-23-32-25(29-14-1-5-17(38)6-2-14)34-26(33-23)30-15-4-8-20(21(11-15)31-24(28)37)36-35-16-3-7-19-13(9-16)10-18(39)12-22(19)40/h1-12,38-40H,(H3,28,31,37)(H2,29,30,32,33,34)/b36-35+
• InChIKey: MKGHZKVGWYSYRL-ULDVOPSXSA-N
• XLogP: 7.42
• TPSA: 142.57 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	589.71
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[5,7-bis(sulfanyl)naphthalen-2-yl]diazenyl]-5-[[4-fluoro-6-(4-sulfanylanilino)-1,3,5-triazin-2-yl]amino]phenyl]urea?

The IUPAC name of [2-[[5,7-bis(sulfanyl)naphthalen-2-yl]diazenyl]-5-[[4-fluoro-6-(4-sulfanylanilino)-1,3,5-triazin-2-yl]amino]phenyl]urea (CID 136638929) is [2-[[5,7-bis(sulfanyl)naphthalen-2-yl]diazenyl]-5-[[4-fluoro-6-(4-sulfanylanilino)-1,3,5-triazin-2-yl]amino]phenyl]urea.

What is the SMILES notation for [2-[[5,7-bis(sulfanyl)naphthalen-2-yl]diazenyl]-5-[[4-fluoro-6-(4-sulfanylanilino)-1,3,5-triazin-2-yl]amino]phenyl]urea?

The canonical SMILES for [2-[[5,7-bis(sulfanyl)naphthalen-2-yl]diazenyl]-5-[[4-fluoro-6-(4-sulfanylanilino)-1,3,5-triazin-2-yl]amino]phenyl]urea is NC(=O)Nc1cc(Nc2nc(F)nc(Nc3ccc(S)cc3)n2)ccc1/N=N/c1ccc2c(S)cc(S)cc2c1.

What is the InChIKey of [2-[[5,7-bis(sulfanyl)naphthalen-2-yl]diazenyl]-5-[[4-fluoro-6-(4-sulfanylanilino)-1,3,5-triazin-2-yl]amino]phenyl]urea?

The InChIKey is MKGHZKVGWYSYRL-ULDVOPSXSA-N. The full InChI is InChI=1S/C26H20FN9OS3/c27-23-32-25(29-14-1-5-17(38)6-2-14)34-26(33-23)30-15-4-8-20(21(11-15)31-24(28)37)36-35-16-3-7-19-13(9-16)10-18(39)12-22(19)40/h1-12,38-40H,(H3,28,31,37)(H2,29,30,32,33,34)/b36-35+.

What are the key properties of [2-[[5,7-bis(sulfanyl)naphthalen-2-yl]diazenyl]-5-[[4-fluoro-6-(4-sulfanylanilino)-1,3,5-triazin-2-yl]amino]phenyl]urea?

[2-[[5,7-bis(sulfanyl)naphthalen-2-yl]diazenyl]-5-[[4-fluoro-6-(4-sulfanylanilino)-1,3,5-triazin-2-yl]amino]phenyl]urea has a molecular weight of 589.71 g/mol, XLogP of 7.42, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[5,7-bis(sulfanyl)naphthalen-2-yl]diazenyl]-5-[[4-fluoro-6-(4-sulfanylanilino)-1,3,5-triazin-2-yl]amino]phenyl]urea is sourced from PubChem (CID 136638929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).