About [[2-[4-(3-chlorophenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea
[[2-[4-(3-chlorophenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea (PubChem CID 4999824) has the molecular formula C14H14ClN7O2S2
and a molecular weight of 411.90 g/mol. Its IUPAC name is [[2-[4-(3-chlorophenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea.
Molecular Properties
| Compound Name | [[2-[4-(3-chlorophenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea |
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| PubChem CID | 4999824 |
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| Molecular Formula | C14H14ClN7O2S2 |
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| Molecular Weight | 411.90 g/mol |
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| Exact Mass | 411.03 |
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| IUPAC Name | [[2-[4-(3-chlorophenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea |
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| SMILES | NC(=S)NN=C1CC(n2nnn(-c3cccc(Cl)c3)c2=S)C2COC1O2 |
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| InChI | InChI=1S/C14H14ClN7O2S2/c15-7-2-1-3-8(4-7)21-14(26)22(20-19-21)10-5-9(17-18-13(16)25)12-23-6-11(10)24-12/h1-4,10-12H,5-6H2,(H3,16,18,25) |
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| InChIKey | CVYJFYQUCKADBU-UHFFFAOYSA-N |
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| XLogP | 1.33 |
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| TPSA | 104.51 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 26 |
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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 | 411.90 |
| LogP ≤ 5 | 1.33 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [[2-[4-(3-chlorophenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea?
The IUPAC name of [[2-[4-(3-chlorophenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea (CID 4999824) is [[2-[4-(3-chlorophenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea.
What is the SMILES notation for [[2-[4-(3-chlorophenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea?
The canonical SMILES for [[2-[4-(3-chlorophenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea is NC(=S)NN=C1CC(n2nnn(-c3cccc(Cl)c3)c2=S)C2COC1O2.
What is the InChIKey of [[2-[4-(3-chlorophenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea?
The InChIKey is CVYJFYQUCKADBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN7O2S2/c15-7-2-1-3-8(4-7)21-14(26)22(20-19-21)10-5-9(17-18-13(16)25)12-23-6-11(10)24-12/h1-4,10-12H,5-6H2,(H3,16,18,25).
What are the key properties of [[2-[4-(3-chlorophenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea?
[[2-[4-(3-chlorophenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea has a molecular weight of 411.90 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[4-(3-chlorophenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea is sourced from PubChem (CID 4999824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).