About N'-(4-chloro-2-ethylphenyl)-N-[[(4-chloro-2-ethylphenyl)iminomethyl-methylamino]disulfanyl]-N-methylmethanimidamide
N'-(4-chloro-2-ethylphenyl)-N-[[(4-chloro-2-ethylphenyl)iminomethyl-methylamino]disulfanyl]-N-methylmethanimidamide (PubChem CID 54419483) has the molecular formula C20H24Cl2N4S2
and a molecular weight of 455.48 g/mol. Its IUPAC name is N'-(4-chloro-2-ethylphenyl)-N-[[(4-chloro-2-ethylphenyl)iminomethyl-methylamino]disulfanyl]-N-methylmethanimidamide.
Molecular Properties
| Compound Name | N'-(4-chloro-2-ethylphenyl)-N-[[(4-chloro-2-ethylphenyl)iminomethyl-methylamino]disulfanyl]-N-methylmethanimidamide |
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| PubChem CID | 54419483 |
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| Molecular Formula | C20H24Cl2N4S2 |
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| Molecular Weight | 455.48 g/mol |
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| Exact Mass | 454.08 |
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| IUPAC Name | N'-(4-chloro-2-ethylphenyl)-N-[[(4-chloro-2-ethylphenyl)iminomethyl-methylamino]disulfanyl]-N-methylmethanimidamide |
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| SMILES | CCc1cc(Cl)ccc1/N=C/N(C)SSN(C)/C=N/c1ccc(Cl)cc1CC |
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| InChI | InChI=1S/C20H24Cl2N4S2/c1-5-15-11-17(21)7-9-19(15)23-13-25(3)27-28-26(4)14-24-20-10-8-18(22)12-16(20)6-2/h7-14H,5-6H2,1-4H3/b23-13+,24-14+ |
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| InChIKey | VZTSCBQATNJAKJ-RNIAWFEPSA-N |
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| XLogP | 7.21 |
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| TPSA | 31.20 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 455.48 |
| LogP ≤ 5 | 7.21 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N'-(4-chloro-2-ethylphenyl)-N-[[(4-chloro-2-ethylphenyl)iminomethyl-methylamino]disulfanyl]-N-methylmethanimidamide?
The IUPAC name of N'-(4-chloro-2-ethylphenyl)-N-[[(4-chloro-2-ethylphenyl)iminomethyl-methylamino]disulfanyl]-N-methylmethanimidamide (CID 54419483) is N'-(4-chloro-2-ethylphenyl)-N-[[(4-chloro-2-ethylphenyl)iminomethyl-methylamino]disulfanyl]-N-methylmethanimidamide.
What is the SMILES notation for N'-(4-chloro-2-ethylphenyl)-N-[[(4-chloro-2-ethylphenyl)iminomethyl-methylamino]disulfanyl]-N-methylmethanimidamide?
The canonical SMILES for N'-(4-chloro-2-ethylphenyl)-N-[[(4-chloro-2-ethylphenyl)iminomethyl-methylamino]disulfanyl]-N-methylmethanimidamide is CCc1cc(Cl)ccc1/N=C/N(C)SSN(C)/C=N/c1ccc(Cl)cc1CC.
What is the InChIKey of N'-(4-chloro-2-ethylphenyl)-N-[[(4-chloro-2-ethylphenyl)iminomethyl-methylamino]disulfanyl]-N-methylmethanimidamide?
The InChIKey is VZTSCBQATNJAKJ-RNIAWFEPSA-N. The full InChI is InChI=1S/C20H24Cl2N4S2/c1-5-15-11-17(21)7-9-19(15)23-13-25(3)27-28-26(4)14-24-20-10-8-18(22)12-16(20)6-2/h7-14H,5-6H2,1-4H3/b23-13+,24-14+.
What are the key properties of N'-(4-chloro-2-ethylphenyl)-N-[[(4-chloro-2-ethylphenyl)iminomethyl-methylamino]disulfanyl]-N-methylmethanimidamide?
N'-(4-chloro-2-ethylphenyl)-N-[[(4-chloro-2-ethylphenyl)iminomethyl-methylamino]disulfanyl]-N-methylmethanimidamide has a molecular weight of 455.48 g/mol, XLogP of 7.21, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-chloro-2-ethylphenyl)-N-[[(4-chloro-2-ethylphenyl)iminomethyl-methylamino]disulfanyl]-N-methylmethanimidamide is sourced from PubChem (CID 54419483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).