About 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[[2-(2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)cyclopentyl]methyl]thiourea
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[[2-(2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)cyclopentyl]methyl]thiourea (PubChem CID 2803241) has the molecular formula C22H32N4S2
and a molecular weight of 416.66 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[[2-(2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)cyclopentyl]methyl]thiourea.
Molecular Properties
| Compound Name | 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[[2-(2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)cyclopentyl]methyl]thiourea |
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| PubChem CID | 2803241 |
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| Molecular Formula | C22H32N4S2 |
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| Molecular Weight | 416.66 g/mol |
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| Exact Mass | 416.21 |
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| IUPAC Name | 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[[2-(2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)cyclopentyl]methyl]thiourea |
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| SMILES | S=C(NCC1CCCC1NC(=S)NC1CC2C=CC1C2)NC1CC2C=CC1C2 |
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| InChI | InChI=1S/C22H32N4S2/c27-21(25-19-10-13-4-6-15(19)8-13)23-12-17-2-1-3-18(17)24-22(28)26-20-11-14-5-7-16(20)9-14/h4-7,13-20H,1-3,8-12H2,(H2,23,25,27)(H2,24,26,28) |
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| InChIKey | WCMGVWLHTSYYDL-UHFFFAOYSA-N |
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| XLogP | 3.01 |
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| TPSA | 48.12 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 416.66 |
| LogP ≤ 5 | 3.01 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Analyze 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[[2-(2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)cyclopentyl]methyl]thiourea with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[[2-(2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)cyclopentyl]methyl]thiourea?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[[2-(2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)cyclopentyl]methyl]thiourea (CID 2803241) is 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[[2-(2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)cyclopentyl]methyl]thiourea.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[[2-(2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)cyclopentyl]methyl]thiourea?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[[2-(2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)cyclopentyl]methyl]thiourea is S=C(NCC1CCCC1NC(=S)NC1CC2C=CC1C2)NC1CC2C=CC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[[2-(2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)cyclopentyl]methyl]thiourea?
The InChIKey is WCMGVWLHTSYYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4S2/c27-21(25-19-10-13-4-6-15(19)8-13)23-12-17-2-1-3-18(17)24-22(28)26-20-11-14-5-7-16(20)9-14/h4-7,13-20H,1-3,8-12H2,(H2,23,25,27)(H2,24,26,28).
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[[2-(2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)cyclopentyl]methyl]thiourea?
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[[2-(2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)cyclopentyl]methyl]thiourea has a molecular weight of 416.66 g/mol, XLogP of 3.01, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[[2-(2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)cyclopentyl]methyl]thiourea is sourced from PubChem (CID 2803241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).