About tert-butyl N-(2-methylprop-2-enyl)-N-propan-2-ylcarbamate;[1-(3,4-dichlorophenyl)-3-methyl-1-oxobutan-2-yl] thiocyanate
tert-butyl N-(2-methylprop-2-enyl)-N-propan-2-ylcarbamate;[1-(3,4-dichlorophenyl)-3-methyl-1-oxobutan-2-yl] thiocyanate (PubChem CID 156849167) has the molecular formula C24H34Cl2N2O3S
and a molecular weight of 501.52 g/mol. Its IUPAC name is tert-butyl N-(2-methylprop-2-enyl)-N-propan-2-ylcarbamate;[1-(3,4-dichlorophenyl)-3-methyl-1-oxobutan-2-yl] thiocyanate.
Molecular Properties
| Compound Name | tert-butyl N-(2-methylprop-2-enyl)-N-propan-2-ylcarbamate;[1-(3,4-dichlorophenyl)-3-methyl-1-oxobutan-2-yl] thiocyanate |
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| PubChem CID | 156849167 |
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| Molecular Formula | C24H34Cl2N2O3S |
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| Molecular Weight | 501.52 g/mol |
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| Exact Mass | 500.17 |
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| IUPAC Name | tert-butyl N-(2-methylprop-2-enyl)-N-propan-2-ylcarbamate;[1-(3,4-dichlorophenyl)-3-methyl-1-oxobutan-2-yl] thiocyanate |
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| SMILES | C=C(C)CN(C(=O)OC(C)(C)C)C(C)C.CC(C)C(SC#N)C(=O)c1ccc(Cl)c(Cl)c1 |
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| InChI | InChI=1S/C12H11Cl2NOS.C12H23NO2/c1-7(2)12(17-6-15)11(16)8-3-4-9(13)10(14)5-8;1-9(2)8-13(10(3)4)11(14)15-12(5,6)7/h3-5,7,12H,1-2H3;10H,1,8H2,2-7H3 |
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| InChIKey | FGOWDPIZTRKPKH-UHFFFAOYSA-N |
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| XLogP | 7.62 |
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| TPSA | 70.40 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 501.52 |
| LogP ≤ 5 | 7.62 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-(2-methylprop-2-enyl)-N-propan-2-ylcarbamate;[1-(3,4-dichlorophenyl)-3-methyl-1-oxobutan-2-yl] thiocyanate?
The IUPAC name of tert-butyl N-(2-methylprop-2-enyl)-N-propan-2-ylcarbamate;[1-(3,4-dichlorophenyl)-3-methyl-1-oxobutan-2-yl] thiocyanate (CID 156849167) is tert-butyl N-(2-methylprop-2-enyl)-N-propan-2-ylcarbamate;[1-(3,4-dichlorophenyl)-3-methyl-1-oxobutan-2-yl] thiocyanate.
What is the SMILES notation for tert-butyl N-(2-methylprop-2-enyl)-N-propan-2-ylcarbamate;[1-(3,4-dichlorophenyl)-3-methyl-1-oxobutan-2-yl] thiocyanate?
The canonical SMILES for tert-butyl N-(2-methylprop-2-enyl)-N-propan-2-ylcarbamate;[1-(3,4-dichlorophenyl)-3-methyl-1-oxobutan-2-yl] thiocyanate is C=C(C)CN(C(=O)OC(C)(C)C)C(C)C.CC(C)C(SC#N)C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl N-(2-methylprop-2-enyl)-N-propan-2-ylcarbamate;[1-(3,4-dichlorophenyl)-3-methyl-1-oxobutan-2-yl] thiocyanate?
The InChIKey is FGOWDPIZTRKPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2NOS.C12H23NO2/c1-7(2)12(17-6-15)11(16)8-3-4-9(13)10(14)5-8;1-9(2)8-13(10(3)4)11(14)15-12(5,6)7/h3-5,7,12H,1-2H3;10H,1,8H2,2-7H3.
What are the key properties of tert-butyl N-(2-methylprop-2-enyl)-N-propan-2-ylcarbamate;[1-(3,4-dichlorophenyl)-3-methyl-1-oxobutan-2-yl] thiocyanate?
tert-butyl N-(2-methylprop-2-enyl)-N-propan-2-ylcarbamate;[1-(3,4-dichlorophenyl)-3-methyl-1-oxobutan-2-yl] thiocyanate has a molecular weight of 501.52 g/mol, XLogP of 7.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-methylprop-2-enyl)-N-propan-2-ylcarbamate;[1-(3,4-dichlorophenyl)-3-methyl-1-oxobutan-2-yl] thiocyanate is sourced from PubChem (CID 156849167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).