About N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride
N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride (PubChem CID 18788744) has the molecular formula C20H21Cl2N5O4S2
and a molecular weight of 530.46 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride.
Molecular Properties
| Compound Name | N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride |
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| PubChem CID | 18788744 |
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| Molecular Formula | C20H21Cl2N5O4S2 |
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| Molecular Weight | 530.46 g/mol |
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| Exact Mass | 529.04 |
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| IUPAC Name | N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride |
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| SMILES | CS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1Oc1ccc(C(=S)Cc2ncc[nH]2)cc1.Cl.Cl |
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| InChI | InChI=1S/C20H19N5O4S2.2ClH/c1-31(27,28)17-10-13(19(26)25-20(21)22)4-7-15(17)29-14-5-2-12(3-6-14)16(30)11-18-23-8-9-24-18;;/h2-10H,11H2,1H3,(H,23,24)(H4,21,22,25,26);2*1H |
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| InChIKey | IVDPDMCZJKRLBA-UHFFFAOYSA-N |
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| XLogP | 2.82 |
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| TPSA | 153.52 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 530.46 |
| LogP ≤ 5 | 2.82 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride?
The IUPAC name of N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride (CID 18788744) is N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride.
What is the SMILES notation for N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride?
The canonical SMILES for N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride is CS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1Oc1ccc(C(=S)Cc2ncc[nH]2)cc1.Cl.Cl.
What is the InChIKey of N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride?
The InChIKey is IVDPDMCZJKRLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4S2.2ClH/c1-31(27,28)17-10-13(19(26)25-20(21)22)4-7-15(17)29-14-5-2-12(3-6-14)16(30)11-18-23-8-9-24-18;;/h2-10H,11H2,1H3,(H,23,24)(H4,21,22,25,26);2*1H.
What are the key properties of N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride?
N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride has a molecular weight of 530.46 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride is sourced from PubChem (CID 18788744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).