About (2E)-1-N'-(benzenecarbonothioyl)-1-N',3-N'-dimethyl-2-[[(4-methylpiperazin-1-yl)amino]methylidene]propanedihydrazide
(2E)-1-N'-(benzenecarbonothioyl)-1-N',3-N'-dimethyl-2-[[(4-methylpiperazin-1-yl)amino]methylidene]propanedihydrazide (PubChem CID 143851586) has the molecular formula C18H27N7O2S
and a molecular weight of 405.53 g/mol. Its IUPAC name is (2E)-1-N'-(benzenecarbonothioyl)-1-N',3-N'-dimethyl-2-[[(4-methylpiperazin-1-yl)amino]methylidene]propanedihydrazide.
Molecular Properties
| Compound Name | (2E)-1-N'-(benzenecarbonothioyl)-1-N',3-N'-dimethyl-2-[[(4-methylpiperazin-1-yl)amino]methylidene]propanedihydrazide |
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| PubChem CID | 143851586 |
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| Molecular Formula | C18H27N7O2S |
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| Molecular Weight | 405.53 g/mol |
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| Exact Mass | 405.19 |
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| IUPAC Name | (2E)-1-N'-(benzenecarbonothioyl)-1-N',3-N'-dimethyl-2-[[(4-methylpiperazin-1-yl)amino]methylidene]propanedihydrazide |
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| SMILES | CNNC(=O)/C(=C\NN1CCN(C)CC1)C(=O)NN(C)C(=S)c1ccccc1 |
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| InChI | InChI=1S/C18H27N7O2S/c1-19-21-16(26)15(13-20-25-11-9-23(2)10-12-25)17(27)22-24(3)18(28)14-7-5-4-6-8-14/h4-8,13,19-20H,9-12H2,1-3H3,(H,21,26)(H,22,27)/b15-13+ |
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| InChIKey | XVNALWBDVYPPFV-FYWRMAATSA-N |
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| XLogP | -0.79 |
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| TPSA | 91.98 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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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 | 405.53 |
| LogP ≤ 5 | -0.79 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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 (2E)-1-N'-(benzenecarbonothioyl)-1-N',3-N'-dimethyl-2-[[(4-methylpiperazin-1-yl)amino]methylidene]propanedihydrazide?
The IUPAC name of (2E)-1-N'-(benzenecarbonothioyl)-1-N',3-N'-dimethyl-2-[[(4-methylpiperazin-1-yl)amino]methylidene]propanedihydrazide (CID 143851586) is (2E)-1-N'-(benzenecarbonothioyl)-1-N',3-N'-dimethyl-2-[[(4-methylpiperazin-1-yl)amino]methylidene]propanedihydrazide.
What is the SMILES notation for (2E)-1-N'-(benzenecarbonothioyl)-1-N',3-N'-dimethyl-2-[[(4-methylpiperazin-1-yl)amino]methylidene]propanedihydrazide?
The canonical SMILES for (2E)-1-N'-(benzenecarbonothioyl)-1-N',3-N'-dimethyl-2-[[(4-methylpiperazin-1-yl)amino]methylidene]propanedihydrazide is CNNC(=O)/C(=C\NN1CCN(C)CC1)C(=O)NN(C)C(=S)c1ccccc1.
What is the InChIKey of (2E)-1-N'-(benzenecarbonothioyl)-1-N',3-N'-dimethyl-2-[[(4-methylpiperazin-1-yl)amino]methylidene]propanedihydrazide?
The InChIKey is XVNALWBDVYPPFV-FYWRMAATSA-N. The full InChI is InChI=1S/C18H27N7O2S/c1-19-21-16(26)15(13-20-25-11-9-23(2)10-12-25)17(27)22-24(3)18(28)14-7-5-4-6-8-14/h4-8,13,19-20H,9-12H2,1-3H3,(H,21,26)(H,22,27)/b15-13+.
What are the key properties of (2E)-1-N'-(benzenecarbonothioyl)-1-N',3-N'-dimethyl-2-[[(4-methylpiperazin-1-yl)amino]methylidene]propanedihydrazide?
(2E)-1-N'-(benzenecarbonothioyl)-1-N',3-N'-dimethyl-2-[[(4-methylpiperazin-1-yl)amino]methylidene]propanedihydrazide has a molecular weight of 405.53 g/mol, XLogP of -0.79, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-N'-(benzenecarbonothioyl)-1-N',3-N'-dimethyl-2-[[(4-methylpiperazin-1-yl)amino]methylidene]propanedihydrazide is sourced from PubChem (CID 143851586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).