About [8-[(4-propan-2-ylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
[8-[(4-propan-2-ylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate (PubChem CID 87246227) has the molecular formula C25H29ClN4O3S
and a molecular weight of 501.05 g/mol. Its IUPAC name is [8-[(4-propan-2-ylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate.
Molecular Properties
| Compound Name | [8-[(4-propan-2-ylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate |
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| PubChem CID | 87246227 |
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| Molecular Formula | C25H29ClN4O3S |
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| Molecular Weight | 501.05 g/mol |
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| Exact Mass | 500.16 |
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| IUPAC Name | [8-[(4-propan-2-ylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate |
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| SMILES | CC(C)c1ccc(NC(=S)N2CCC3(CC2)CC(OC(=O)NCc2ccc(Cl)cc2)=NO3)cc1 |
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| InChI | InChI=1S/C25H29ClN4O3S/c1-17(2)19-5-9-21(10-6-19)28-23(34)30-13-11-25(12-14-30)15-22(29-33-25)32-24(31)27-16-18-3-7-20(26)8-4-18/h3-10,17H,11-16H2,1-2H3,(H,27,31)(H,28,34) |
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| InChIKey | NXJNFRFUDOBJQQ-UHFFFAOYSA-N |
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| XLogP | 5.66 |
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| TPSA | 75.19 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 501.05 |
| LogP ≤ 5 | 5.66 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Analyze [8-[(4-propan-2-ylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [8-[(4-propan-2-ylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate?
The IUPAC name of [8-[(4-propan-2-ylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate (CID 87246227) is [8-[(4-propan-2-ylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate.
What is the SMILES notation for [8-[(4-propan-2-ylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate?
The canonical SMILES for [8-[(4-propan-2-ylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate is CC(C)c1ccc(NC(=S)N2CCC3(CC2)CC(OC(=O)NCc2ccc(Cl)cc2)=NO3)cc1.
What is the InChIKey of [8-[(4-propan-2-ylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate?
The InChIKey is NXJNFRFUDOBJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O3S/c1-17(2)19-5-9-21(10-6-19)28-23(34)30-13-11-25(12-14-30)15-22(29-33-25)32-24(31)27-16-18-3-7-20(26)8-4-18/h3-10,17H,11-16H2,1-2H3,(H,27,31)(H,28,34).
What are the key properties of [8-[(4-propan-2-ylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate?
[8-[(4-propan-2-ylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate has a molecular weight of 501.05 g/mol, XLogP of 5.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(4-propan-2-ylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate is sourced from PubChem (CID 87246227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).