1-[3-tert-butyl-5-(methylsulfanylamino)phenyl]-3-[4-[(1-ethanimidoyl-6-imino-3-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

C29H36N6O2S — CID 129311607

About 1-[3-tert-butyl-5-(methylsulfanylamino)phenyl]-3-[4-[(1-ethanimidoyl-6-imino-3-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

1-[3-tert-butyl-5-(methylsulfanylamino)phenyl]-3-[4-[(1-ethanimidoyl-6-imino-3-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (PubChem CID 129311607) has the molecular formula C29H36N6O2S and a molecular weight of 532.71 g/mol. Its IUPAC name is 1-[3-tert-butyl-5-(methylsulfanylamino)phenyl]-3-[4-[(1-ethanimidoyl-6-imino-3-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-5-(methylsulfanylamino)phenyl]-3-[4-[(1-ethanimidoyl-6-imino-3-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
• PubChem CID: 129311607
• Molecular Formula: C29H36N6O2S
• Molecular Weight: 532.71 g/mol
• Exact Mass: 532.26
• IUPAC Name: 1-[3-tert-butyl-5-(methylsulfanylamino)phenyl]-3-[4-[(1-ethanimidoyl-6-imino-3-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
• SMILES: [H]/N=C(\C)n1cc(OC2CCC(NC(=O)Nc3cc(NSC)cc(C(C)(C)C)c3)c3ccccc32)cc/c1=N\[H]
• InChI: InChI=1S/C29H36N6O2S/c1-18(30)35-17-22(10-13-27(35)31)37-26-12-11-25(23-8-6-7-9-24(23)26)33-28(36)32-20-14-19(29(2,3)4)15-21(16-20)34-38-5/h6-10,13-17,25-26,30-31,34H,11-12H2,1-5H3,(H2,32,33,36)/b30-18+,31-27+
• InChIKey: CAFBCDDRFWERBG-OXEXYJLXSA-N
• XLogP: 6.58
• TPSA: 115.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.71
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-5-(methylsulfanylamino)phenyl]-3-[4-[(1-ethanimidoyl-6-imino-3-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

The IUPAC name of 1-[3-tert-butyl-5-(methylsulfanylamino)phenyl]-3-[4-[(1-ethanimidoyl-6-imino-3-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (CID 129311607) is 1-[3-tert-butyl-5-(methylsulfanylamino)phenyl]-3-[4-[(1-ethanimidoyl-6-imino-3-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea.

What is the SMILES notation for 1-[3-tert-butyl-5-(methylsulfanylamino)phenyl]-3-[4-[(1-ethanimidoyl-6-imino-3-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

The canonical SMILES for 1-[3-tert-butyl-5-(methylsulfanylamino)phenyl]-3-[4-[(1-ethanimidoyl-6-imino-3-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is [H]/N=C(\C)n1cc(OC2CCC(NC(=O)Nc3cc(NSC)cc(C(C)(C)C)c3)c3ccccc32)cc/c1=N\[H].

What is the InChIKey of 1-[3-tert-butyl-5-(methylsulfanylamino)phenyl]-3-[4-[(1-ethanimidoyl-6-imino-3-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

The InChIKey is CAFBCDDRFWERBG-OXEXYJLXSA-N. The full InChI is InChI=1S/C29H36N6O2S/c1-18(30)35-17-22(10-13-27(35)31)37-26-12-11-25(23-8-6-7-9-24(23)26)33-28(36)32-20-14-19(29(2,3)4)15-21(16-20)34-38-5/h6-10,13-17,25-26,30-31,34H,11-12H2,1-5H3,(H2,32,33,36)/b30-18+,31-27+.

What are the key properties of 1-[3-tert-butyl-5-(methylsulfanylamino)phenyl]-3-[4-[(1-ethanimidoyl-6-imino-3-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

1-[3-tert-butyl-5-(methylsulfanylamino)phenyl]-3-[4-[(1-ethanimidoyl-6-imino-3-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea has a molecular weight of 532.71 g/mol, XLogP of 6.58, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-5-(methylsulfanylamino)phenyl]-3-[4-[(1-ethanimidoyl-6-imino-3-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is sourced from PubChem (CID 129311607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).