N-(4-butoxyphenyl)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioamide

C31H39N3OS — CID 6612524

About N-(4-butoxyphenyl)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioamide

N-(4-butoxyphenyl)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioamide (PubChem CID 6612524) has the molecular formula C31H39N3OS and a molecular weight of 501.74 g/mol. Its IUPAC name is N-(4-butoxyphenyl)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioamide.

Molecular Properties

• Compound Name: N-(4-butoxyphenyl)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioamide
• PubChem CID: 6612524
• Molecular Formula: C31H39N3OS
• Molecular Weight: 501.74 g/mol
• Exact Mass: 501.28
• IUPAC Name: N-(4-butoxyphenyl)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioamide
• SMILES: CCCCOc1ccc(NC(=S)N2CCn3c4c(c5cc(C6CCCCC6)ccc53)CCCC42)cc1
• InChI: InChI=1S/C31H39N3OS/c1-2-3-20-35-25-15-13-24(14-16-25)32-31(36)34-19-18-33-28-17-12-23(22-8-5-4-6-9-22)21-27(28)26-10-7-11-29(34)30(26)33/h12-17,21-22,29H,2-11,18-20H2,1H3,(H,32,36)
• InChIKey: JVBVBUBWZRFJQL-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 29.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.74
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-butoxyphenyl)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioamide?

The IUPAC name of N-(4-butoxyphenyl)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioamide (CID 6612524) is N-(4-butoxyphenyl)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioamide.

What is the SMILES notation for N-(4-butoxyphenyl)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioamide?

The canonical SMILES for N-(4-butoxyphenyl)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioamide is CCCCOc1ccc(NC(=S)N2CCn3c4c(c5cc(C6CCCCC6)ccc53)CCCC42)cc1.

What is the InChIKey of N-(4-butoxyphenyl)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioamide?

The InChIKey is JVBVBUBWZRFJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3OS/c1-2-3-20-35-25-15-13-24(14-16-25)32-31(36)34-19-18-33-28-17-12-23(22-8-5-4-6-9-22)21-27(28)26-10-7-11-29(34)30(26)33/h12-17,21-22,29H,2-11,18-20H2,1H3,(H,32,36).

What are the key properties of N-(4-butoxyphenyl)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioamide?

N-(4-butoxyphenyl)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioamide has a molecular weight of 501.74 g/mol, XLogP of 7.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-butoxyphenyl)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioamide is sourced from PubChem (CID 6612524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).