8-(2,6-difluoro-3-methylbenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,8-diazaspiro[4.5]decane-2-carbothioamide

C27H33F2N3O3S — CID 3320930

About 8-(2,6-difluoro-3-methylbenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,8-diazaspiro[4.5]decane-2-carbothioamide

8-(2,6-difluoro-3-methylbenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,8-diazaspiro[4.5]decane-2-carbothioamide (PubChem CID 3320930) has the molecular formula C27H33F2N3O3S and a molecular weight of 517.64 g/mol. Its IUPAC name is 8-(2,6-difluoro-3-methylbenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,8-diazaspiro[4.5]decane-2-carbothioamide.

Molecular Properties

• Compound Name: 8-(2,6-difluoro-3-methylbenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,8-diazaspiro[4.5]decane-2-carbothioamide
• PubChem CID: 3320930
• Molecular Formula: C27H33F2N3O3S
• Molecular Weight: 517.64 g/mol
• Exact Mass: 517.22
• IUPAC Name: 8-(2,6-difluoro-3-methylbenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,8-diazaspiro[4.5]decane-2-carbothioamide
• SMILES: COc1ccc(CCNC(=S)N2CCC3(CCN(C(=O)c4c(F)ccc(C)c4F)CC3)C2)cc1OC
• InChI: InChI=1S/C27H33F2N3O3S/c1-18-4-6-20(28)23(24(18)29)25(33)31-13-9-27(10-14-31)11-15-32(17-27)26(36)30-12-8-19-5-7-21(34-2)22(16-19)35-3/h4-7,16H,8-15,17H2,1-3H3,(H,30,36)
• InChIKey: VFPPDUKKFDJMGL-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.64
LogP ≤ 5	4.34
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-(2,6-difluoro-3-methylbenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,8-diazaspiro[4.5]decane-2-carbothioamide?

The IUPAC name of 8-(2,6-difluoro-3-methylbenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,8-diazaspiro[4.5]decane-2-carbothioamide (CID 3320930) is 8-(2,6-difluoro-3-methylbenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,8-diazaspiro[4.5]decane-2-carbothioamide.

What is the SMILES notation for 8-(2,6-difluoro-3-methylbenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,8-diazaspiro[4.5]decane-2-carbothioamide?

The canonical SMILES for 8-(2,6-difluoro-3-methylbenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,8-diazaspiro[4.5]decane-2-carbothioamide is COc1ccc(CCNC(=S)N2CCC3(CCN(C(=O)c4c(F)ccc(C)c4F)CC3)C2)cc1OC.

What is the InChIKey of 8-(2,6-difluoro-3-methylbenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,8-diazaspiro[4.5]decane-2-carbothioamide?

The InChIKey is VFPPDUKKFDJMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N3O3S/c1-18-4-6-20(28)23(24(18)29)25(33)31-13-9-27(10-14-31)11-15-32(17-27)26(36)30-12-8-19-5-7-21(34-2)22(16-19)35-3/h4-7,16H,8-15,17H2,1-3H3,(H,30,36).

What are the key properties of 8-(2,6-difluoro-3-methylbenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,8-diazaspiro[4.5]decane-2-carbothioamide?

8-(2,6-difluoro-3-methylbenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,8-diazaspiro[4.5]decane-2-carbothioamide has a molecular weight of 517.64 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,6-difluoro-3-methylbenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,8-diazaspiro[4.5]decane-2-carbothioamide is sourced from PubChem (CID 3320930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).