About N-carbamimidoyl-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide
N-carbamimidoyl-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide (PubChem CID 23212990) has the molecular formula C20H21N5O4S2
and a molecular weight of 459.55 g/mol. Its IUPAC name is N-carbamimidoyl-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide.
Molecular Properties
| Compound Name | N-carbamimidoyl-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide |
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| PubChem CID | 23212990 |
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| Molecular Formula | C20H21N5O4S2 |
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| Molecular Weight | 459.55 g/mol |
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| Exact Mass | 459.10 |
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| IUPAC Name | N-carbamimidoyl-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide |
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| SMILES | [H]/N=C(\N)N(Oc1ccc(C(=S)CC2=NCCN2)cc1)C(=O)c1cccc(S(C)(=O)=O)c1 |
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| InChI | InChI=1S/C20H21N5O4S2/c1-31(27,28)16-4-2-3-14(11-16)19(26)25(20(21)22)29-15-7-5-13(6-8-15)17(30)12-18-23-9-10-24-18/h2-8,11H,9-10,12H2,1H3,(H3,21,22)(H,23,24) |
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| InChIKey | FTNBDVLOULZJRO-UHFFFAOYSA-N |
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| XLogP | 1.53 |
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| TPSA | 137.94 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 31 |
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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 | 459.55 |
| LogP ≤ 5 | 1.53 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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': '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 N-carbamimidoyl-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide?
The IUPAC name of N-carbamimidoyl-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide (CID 23212990) is N-carbamimidoyl-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-carbamimidoyl-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide?
The canonical SMILES for N-carbamimidoyl-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide is [H]/N=C(\N)N(Oc1ccc(C(=S)CC2=NCCN2)cc1)C(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of N-carbamimidoyl-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide?
The InChIKey is FTNBDVLOULZJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S2/c1-31(27,28)16-4-2-3-14(11-16)19(26)25(20(21)22)29-15-7-5-13(6-8-15)17(30)12-18-23-9-10-24-18/h2-8,11H,9-10,12H2,1H3,(H3,21,22)(H,23,24).
What are the key properties of N-carbamimidoyl-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide?
N-carbamimidoyl-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide has a molecular weight of 459.55 g/mol, XLogP of 1.53, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamimidoyl-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide is sourced from PubChem (CID 23212990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).