8-(3-methoxyphenyl)sulfonyl-N-(2-methyl-6-propan-2-ylphenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide

C26H35N3O3S2 — CID 4997900

About 8-(3-methoxyphenyl)sulfonyl-N-(2-methyl-6-propan-2-ylphenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide

8-(3-methoxyphenyl)sulfonyl-N-(2-methyl-6-propan-2-ylphenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide (PubChem CID 4997900) has the molecular formula C26H35N3O3S2 and a molecular weight of 501.72 g/mol. Its IUPAC name is 8-(3-methoxyphenyl)sulfonyl-N-(2-methyl-6-propan-2-ylphenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide.

Molecular Properties

• Compound Name: 8-(3-methoxyphenyl)sulfonyl-N-(2-methyl-6-propan-2-ylphenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
• PubChem CID: 4997900
• Molecular Formula: C26H35N3O3S2
• Molecular Weight: 501.72 g/mol
• Exact Mass: 501.21
• IUPAC Name: 8-(3-methoxyphenyl)sulfonyl-N-(2-methyl-6-propan-2-ylphenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
• SMILES: COc1cccc(S(=O)(=O)N2CCC3(CCN(C(=S)Nc4c(C)cccc4C(C)C)C3)CC2)c1
• InChI: InChI=1S/C26H35N3O3S2/c1-19(2)23-10-5-7-20(3)24(23)27-25(33)28-14-11-26(18-28)12-15-29(16-13-26)34(30,31)22-9-6-8-21(17-22)32-4/h5-10,17,19H,11-16,18H2,1-4H3,(H,27,33)
• InChIKey: NZASWWAMWVHRBL-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.72
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(3-methoxyphenyl)sulfonyl-N-(2-methyl-6-propan-2-ylphenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?

The IUPAC name of 8-(3-methoxyphenyl)sulfonyl-N-(2-methyl-6-propan-2-ylphenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide (CID 4997900) is 8-(3-methoxyphenyl)sulfonyl-N-(2-methyl-6-propan-2-ylphenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide.

What is the SMILES notation for 8-(3-methoxyphenyl)sulfonyl-N-(2-methyl-6-propan-2-ylphenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?

The canonical SMILES for 8-(3-methoxyphenyl)sulfonyl-N-(2-methyl-6-propan-2-ylphenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide is COc1cccc(S(=O)(=O)N2CCC3(CCN(C(=S)Nc4c(C)cccc4C(C)C)C3)CC2)c1.

What is the InChIKey of 8-(3-methoxyphenyl)sulfonyl-N-(2-methyl-6-propan-2-ylphenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?

The InChIKey is NZASWWAMWVHRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3S2/c1-19(2)23-10-5-7-20(3)24(23)27-25(33)28-14-11-26(18-28)12-15-29(16-13-26)34(30,31)22-9-6-8-21(17-22)32-4/h5-10,17,19H,11-16,18H2,1-4H3,(H,27,33).

What are the key properties of 8-(3-methoxyphenyl)sulfonyl-N-(2-methyl-6-propan-2-ylphenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?

8-(3-methoxyphenyl)sulfonyl-N-(2-methyl-6-propan-2-ylphenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide has a molecular weight of 501.72 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-methoxyphenyl)sulfonyl-N-(2-methyl-6-propan-2-ylphenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide is sourced from PubChem (CID 4997900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).