About [N'-[2-(2-chlorophenyl)acetyl]carbamimidoyl] 3-[3-[N-[2-(2-chlorophenyl)acetyl]carbamimidoyl]sulfanyl-3-iminopropyl]sulfanylpropanimidothioate
[N'-[2-(2-chlorophenyl)acetyl]carbamimidoyl] 3-[3-[N-[2-(2-chlorophenyl)acetyl]carbamimidoyl]sulfanyl-3-iminopropyl]sulfanylpropanimidothioate (PubChem CID 145168348) has the molecular formula C24H26Cl2N6O2S3
and a molecular weight of 597.62 g/mol. Its IUPAC name is [N'-[2-(2-chlorophenyl)acetyl]carbamimidoyl] 3-[3-[N-[2-(2-chlorophenyl)acetyl]carbamimidoyl]sulfanyl-3-iminopropyl]sulfanylpropanimidothioate.
Molecular Properties
| Compound Name | [N'-[2-(2-chlorophenyl)acetyl]carbamimidoyl] 3-[3-[N-[2-(2-chlorophenyl)acetyl]carbamimidoyl]sulfanyl-3-iminopropyl]sulfanylpropanimidothioate |
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| PubChem CID | 145168348 |
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| Molecular Formula | C24H26Cl2N6O2S3 |
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| Molecular Weight | 597.62 g/mol |
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| Exact Mass | 596.07 |
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| IUPAC Name | [N'-[2-(2-chlorophenyl)acetyl]carbamimidoyl] 3-[3-[N-[2-(2-chlorophenyl)acetyl]carbamimidoyl]sulfanyl-3-iminopropyl]sulfanylpropanimidothioate |
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| SMILES | [H]/N=C(/CCSCC/C(=N\[H])S/C(=N\[H])NC(=O)Cc1ccccc1Cl)S/C(N)=N/C(=O)Cc1ccccc1Cl |
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| InChI | InChI=1S/C24H26Cl2N6O2S3/c25-17-7-3-1-5-15(17)13-21(33)31-23(29)36-19(27)9-11-35-12-10-20(28)37-24(30)32-22(34)14-16-6-2-4-8-18(16)26/h1-8,27-28H,9-14H2,(H2,29,31,33)(H2,30,32,34)/b27-19-,28-20+ |
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| InChIKey | SNZJFUMJTULWJM-RIRMOVKSSA-N |
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| XLogP | 5.61 |
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| TPSA | 156.10 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 597.62 |
| LogP ≤ 5 | 5.61 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [N'-[2-(2-chlorophenyl)acetyl]carbamimidoyl] 3-[3-[N-[2-(2-chlorophenyl)acetyl]carbamimidoyl]sulfanyl-3-iminopropyl]sulfanylpropanimidothioate?
The IUPAC name of [N'-[2-(2-chlorophenyl)acetyl]carbamimidoyl] 3-[3-[N-[2-(2-chlorophenyl)acetyl]carbamimidoyl]sulfanyl-3-iminopropyl]sulfanylpropanimidothioate (CID 145168348) is [N'-[2-(2-chlorophenyl)acetyl]carbamimidoyl] 3-[3-[N-[2-(2-chlorophenyl)acetyl]carbamimidoyl]sulfanyl-3-iminopropyl]sulfanylpropanimidothioate.
What is the SMILES notation for [N'-[2-(2-chlorophenyl)acetyl]carbamimidoyl] 3-[3-[N-[2-(2-chlorophenyl)acetyl]carbamimidoyl]sulfanyl-3-iminopropyl]sulfanylpropanimidothioate?
The canonical SMILES for [N'-[2-(2-chlorophenyl)acetyl]carbamimidoyl] 3-[3-[N-[2-(2-chlorophenyl)acetyl]carbamimidoyl]sulfanyl-3-iminopropyl]sulfanylpropanimidothioate is [H]/N=C(/CCSCC/C(=N\[H])S/C(=N\[H])NC(=O)Cc1ccccc1Cl)S/C(N)=N/C(=O)Cc1ccccc1Cl.
What is the InChIKey of [N'-[2-(2-chlorophenyl)acetyl]carbamimidoyl] 3-[3-[N-[2-(2-chlorophenyl)acetyl]carbamimidoyl]sulfanyl-3-iminopropyl]sulfanylpropanimidothioate?
The InChIKey is SNZJFUMJTULWJM-RIRMOVKSSA-N. The full InChI is InChI=1S/C24H26Cl2N6O2S3/c25-17-7-3-1-5-15(17)13-21(33)31-23(29)36-19(27)9-11-35-12-10-20(28)37-24(30)32-22(34)14-16-6-2-4-8-18(16)26/h1-8,27-28H,9-14H2,(H2,29,31,33)(H2,30,32,34)/b27-19-,28-20+.
What are the key properties of [N'-[2-(2-chlorophenyl)acetyl]carbamimidoyl] 3-[3-[N-[2-(2-chlorophenyl)acetyl]carbamimidoyl]sulfanyl-3-iminopropyl]sulfanylpropanimidothioate?
[N'-[2-(2-chlorophenyl)acetyl]carbamimidoyl] 3-[3-[N-[2-(2-chlorophenyl)acetyl]carbamimidoyl]sulfanyl-3-iminopropyl]sulfanylpropanimidothioate has a molecular weight of 597.62 g/mol, XLogP of 5.61, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-[2-(2-chlorophenyl)acetyl]carbamimidoyl] 3-[3-[N-[2-(2-chlorophenyl)acetyl]carbamimidoyl]sulfanyl-3-iminopropyl]sulfanylpropanimidothioate is sourced from PubChem (CID 145168348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).