bis(carbamothioic S-acid);methane;2-[3-(4-methoxyphenyl)-5-propylfuran-2-yl]benzenesulfonamide;hydrate

C23H33N3O7S3 — CID 173207187

About bis(carbamothioic S-acid);methane;2-[3-(4-methoxyphenyl)-5-propylfuran-2-yl]benzenesulfonamide;hydrate

bis(carbamothioic S-acid);methane;2-[3-(4-methoxyphenyl)-5-propylfuran-2-yl]benzenesulfonamide;hydrate (PubChem CID 173207187) has the molecular formula C23H33N3O7S3 and a molecular weight of 559.73 g/mol. Its IUPAC name is bis(carbamothioic S-acid);methane;2-[3-(4-methoxyphenyl)-5-propylfuran-2-yl]benzenesulfonamide;hydrate.

Molecular Properties

• Compound Name: bis(carbamothioic S-acid);methane;2-[3-(4-methoxyphenyl)-5-propylfuran-2-yl]benzenesulfonamide;hydrate
• PubChem CID: 173207187
• Molecular Formula: C23H33N3O7S3
• Molecular Weight: 559.73 g/mol
• Exact Mass: 559.15
• IUPAC Name: bis(carbamothioic S-acid);methane;2-[3-(4-methoxyphenyl)-5-propylfuran-2-yl]benzenesulfonamide;hydrate
• SMILES: C.CCCc1cc(-c2ccc(OC)cc2)c(-c2ccccc2S(N)(=O)=O)o1.NC(=O)S.NC(=O)S.O
• InChI: InChI=1S/C20H21NO4S.2CH3NOS.CH4.H2O/c1-3-6-16-13-18(14-9-11-15(24-2)12-10-14)20(25-16)17-7-4-5-8-19(17)26(21,22)23;2*2-1(3)4;;/h4-5,7-13H,3,6H2,1-2H3,(H2,21,22,23);2*(H3,2,3,4);1H4;1H2
• InChIKey: FHXDMUCVHFDKJE-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 200.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.73
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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);methane;2-[3-(4-methoxyphenyl)-5-propylfuran-2-yl]benzenesulfonamide;hydrate?

The IUPAC name of bis(carbamothioic S-acid);methane;2-[3-(4-methoxyphenyl)-5-propylfuran-2-yl]benzenesulfonamide;hydrate (CID 173207187) is bis(carbamothioic S-acid);methane;2-[3-(4-methoxyphenyl)-5-propylfuran-2-yl]benzenesulfonamide;hydrate.

What is the SMILES notation for bis(carbamothioic S-acid);methane;2-[3-(4-methoxyphenyl)-5-propylfuran-2-yl]benzenesulfonamide;hydrate?

The canonical SMILES for bis(carbamothioic S-acid);methane;2-[3-(4-methoxyphenyl)-5-propylfuran-2-yl]benzenesulfonamide;hydrate is C.CCCc1cc(-c2ccc(OC)cc2)c(-c2ccccc2S(N)(=O)=O)o1.NC(=O)S.NC(=O)S.O.

What is the InChIKey of bis(carbamothioic S-acid);methane;2-[3-(4-methoxyphenyl)-5-propylfuran-2-yl]benzenesulfonamide;hydrate?

The InChIKey is FHXDMUCVHFDKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4S.2CH3NOS.CH4.H2O/c1-3-6-16-13-18(14-9-11-15(24-2)12-10-14)20(25-16)17-7-4-5-8-19(17)26(21,22)23;2*2-1(3)4;;/h4-5,7-13H,3,6H2,1-2H3,(H2,21,22,23);2*(H3,2,3,4);1H4;1H2.

What are the key properties of bis(carbamothioic S-acid);methane;2-[3-(4-methoxyphenyl)-5-propylfuran-2-yl]benzenesulfonamide;hydrate?

bis(carbamothioic S-acid);methane;2-[3-(4-methoxyphenyl)-5-propylfuran-2-yl]benzenesulfonamide;hydrate has a molecular weight of 559.73 g/mol, XLogP of 4.02, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis(carbamothioic S-acid);methane;2-[3-(4-methoxyphenyl)-5-propylfuran-2-yl]benzenesulfonamide;hydrate is sourced from PubChem (CID 173207187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).