bis(carbamothioic S-acid);2-[5-(3-chloro-4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide;methane;prop-1-ene;hydrate

C21H29ClFN5O5S3 — CID 173207550

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
• PubChem CID: 173207550
• Molecular Formula: C21H29ClFN5O5S3
• Molecular Weight: 582.15 g/mol
• Exact Mass: 581.10
• IUPAC Name: bis(carbamothioic S-acid);2-[5-(3-chloro-4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide;methane;prop-1-ene;hydrate
• SMILES: C.C=CC.NC(=O)S.NC(=O)S.NS(=O)(=O)c1ccccc1-n1nccc1-c1ccc(F)c(Cl)c1.O
• 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
• InChIKey: WKVMCEUEEVQDQP-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 195.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
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'}

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).