8-(4-acetylbenzoyl)-N-(2,3-dihydro-1H-inden-2-yl)-2,8-diazaspiro[4.5]decane-2-carbothioamide

C27H31N3O2S — CID 3539077

IUPAC8-(4-acetylbenzoyl)-N-(2,3-dihydro-1H-inden-2-yl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
SMILESCC(=O)c1ccc(C(=O)N2CCC3(CC2)CCN(C(=S)NC2Cc4ccccc4C2)C3)cc1
InChIInChI=1S/C27H31N3O2S/c1-19(31)20-6-8-21(9-7-20)25(32)29-13-10-27(11-14-29)12-15-30(18-27)26(33)28-24-16-22-4-2-3-5-23(22)17-24/h2-9,24H,10-18H2,1H3,(H,28,33)
InChIKeyPSZMILCZQWXRFH-UHFFFAOYSA-N
MW461.63 g/mol
LogP3.86
Rot. Bonds3

About 8-(4-acetylbenzoyl)-N-(2,3-dihydro-1H-inden-2-yl)-2,8-diazaspiro[4.5]decane-2-carbothioamide

8-(4-acetylbenzoyl)-N-(2,3-dihydro-1H-inden-2-yl)-2,8-diazaspiro[4.5]decane-2-carbothioamide (PubChem CID 3539077) has the molecular formula C27H31N3O2S and a molecular weight of 461.63 g/mol. Its IUPAC name is 8-(4-acetylbenzoyl)-N-(2,3-dihydro-1H-inden-2-yl)-2,8-diazaspiro[4.5]decane-2-carbothioamide.

Molecular Properties

Compound Name8-(4-acetylbenzoyl)-N-(2,3-dihydro-1H-inden-2-yl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
PubChem CID3539077
Molecular FormulaC27H31N3O2S
Molecular Weight461.63 g/mol
Exact Mass461.21
IUPAC Name8-(4-acetylbenzoyl)-N-(2,3-dihydro-1H-inden-2-yl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
SMILESCC(=O)c1ccc(C(=O)N2CCC3(CC2)CCN(C(=S)NC2Cc4ccccc4C2)C3)cc1
InChIInChI=1S/C27H31N3O2S/c1-19(31)20-6-8-21(9-7-20)25(32)29-13-10-27(11-14-29)12-15-30(18-27)26(33)28-24-16-22-4-2-3-5-23(22)17-24/h2-9,24H,10-18H2,1H3,(H,28,33)
InChIKeyPSZMILCZQWXRFH-UHFFFAOYSA-N
XLogP3.86
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.63
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8-(4-acetylbenzoyl)-N-(2,3-dihydro-1H-inden-2-yl)-2,8-diazaspiro[4.5]decane-2-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(4-acetylbenzoyl)-N-(2,3-dihydro-1H-inden-2-yl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?
The IUPAC name of 8-(4-acetylbenzoyl)-N-(2,3-dihydro-1H-inden-2-yl)-2,8-diazaspiro[4.5]decane-2-carbothioamide (CID 3539077) is 8-(4-acetylbenzoyl)-N-(2,3-dihydro-1H-inden-2-yl)-2,8-diazaspiro[4.5]decane-2-carbothioamide.
What is the SMILES notation for 8-(4-acetylbenzoyl)-N-(2,3-dihydro-1H-inden-2-yl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?
The canonical SMILES for 8-(4-acetylbenzoyl)-N-(2,3-dihydro-1H-inden-2-yl)-2,8-diazaspiro[4.5]decane-2-carbothioamide is CC(=O)c1ccc(C(=O)N2CCC3(CC2)CCN(C(=S)NC2Cc4ccccc4C2)C3)cc1.
What is the InChIKey of 8-(4-acetylbenzoyl)-N-(2,3-dihydro-1H-inden-2-yl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?
The InChIKey is PSZMILCZQWXRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2S/c1-19(31)20-6-8-21(9-7-20)25(32)29-13-10-27(11-14-29)12-15-30(18-27)26(33)28-24-16-22-4-2-3-5-23(22)17-24/h2-9,24H,10-18H2,1H3,(H,28,33).
What are the key properties of 8-(4-acetylbenzoyl)-N-(2,3-dihydro-1H-inden-2-yl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?
8-(4-acetylbenzoyl)-N-(2,3-dihydro-1H-inden-2-yl)-2,8-diazaspiro[4.5]decane-2-carbothioamide has a molecular weight of 461.63 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-acetylbenzoyl)-N-(2,3-dihydro-1H-inden-2-yl)-2,8-diazaspiro[4.5]decane-2-carbothioamide is sourced from PubChem (CID 3539077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).