About bis(carbamothioic S-acid);2-[5-(3-chloro-4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide;methane;prop-1-ene;hydrate
bis(carbamothioic S-acid);2-[5-(3-chloro-4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide;methane;prop-1-ene;hydrate (PubChem CID 173207550) has the molecular formula C21H29ClFN5O5S3
and a molecular weight of 582.15 g/mol. Its IUPAC name is bis(carbamothioic S-acid);2-[5-(3-chloro-4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide;methane;prop-1-ene;hydrate.
Molecular Properties
| Compound Name | bis(carbamothioic S-acid);2-[5-(3-chloro-4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide;methane;prop-1-ene;hydrate |
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| PubChem CID | 173207550 |
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| Molecular Formula | C21H29ClFN5O5S3 |
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| Molecular Weight | 582.15 g/mol |
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| Exact Mass | 581.10 |
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| IUPAC Name | bis(carbamothioic S-acid);2-[5-(3-chloro-4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide;methane;prop-1-ene;hydrate |
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| SMILES | C.C=CC.NC(=O)S.NC(=O)S.NS(=O)(=O)c1ccccc1-n1nccc1-c1ccc(F)c(Cl)c1.O |
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| InChI | InChI=1S/C15H11ClFN3O2S.C3H6.2CH3NOS.CH4.H2O/c16-11-9-10(5-6-12(11)17)13-7-8-19-20(13)14-3-1-2-4-15(14)23(18,21)22;1-3-2;2*2-1(3)4;;/h1-9H,(H2,18,21,22);3H,1H2,2H3;2*(H3,2,3,4);1H4;1H2 |
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| InChIKey | WKVMCEUEEVQDQP-UHFFFAOYSA-N |
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| XLogP | 3.97 |
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| TPSA | 195.66 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 582.15 |
| LogP ≤ 5 | 3.97 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of bis(carbamothioic S-acid);2-[5-(3-chloro-4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide;methane;prop-1-ene;hydrate?
The IUPAC name of bis(carbamothioic S-acid);2-[5-(3-chloro-4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide;methane;prop-1-ene;hydrate (CID 173207550) is bis(carbamothioic S-acid);2-[5-(3-chloro-4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide;methane;prop-1-ene;hydrate.
What is the SMILES notation for bis(carbamothioic S-acid);2-[5-(3-chloro-4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide;methane;prop-1-ene;hydrate?
The canonical SMILES for bis(carbamothioic S-acid);2-[5-(3-chloro-4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide;methane;prop-1-ene;hydrate is C.C=CC.NC(=O)S.NC(=O)S.NS(=O)(=O)c1ccccc1-n1nccc1-c1ccc(F)c(Cl)c1.O.
What is the InChIKey of bis(carbamothioic S-acid);2-[5-(3-chloro-4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide;methane;prop-1-ene;hydrate?
The InChIKey is WKVMCEUEEVQDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN3O2S.C3H6.2CH3NOS.CH4.H2O/c16-11-9-10(5-6-12(11)17)13-7-8-19-20(13)14-3-1-2-4-15(14)23(18,21)22;1-3-2;2*2-1(3)4;;/h1-9H,(H2,18,21,22);3H,1H2,2H3;2*(H3,2,3,4);1H4;1H2.
What are the key properties of bis(carbamothioic S-acid);2-[5-(3-chloro-4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide;methane;prop-1-ene;hydrate?
bis(carbamothioic S-acid);2-[5-(3-chloro-4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide;methane;prop-1-ene;hydrate has a molecular weight of 582.15 g/mol, XLogP of 3.97, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbamothioic S-acid);2-[5-(3-chloro-4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide;methane;prop-1-ene;hydrate is sourced from PubChem (CID 173207550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).