bis(carbamothioic S-acid);2-[3-(4-fluorophenyl)-5-propyl-1,2-oxazol-4-yl]benzenesulfonamide;methane;hydrate

C21H29FN4O6S3 — CID 173207013

IUPACbis(carbamothioic S-acid);2-[3-(4-fluorophenyl)-5-propyl-1,2-oxazol-4-yl]benzenesulfonamide;methane;hydrate
SMILESC.CCCc1onc(-c2ccc(F)cc2)c1-c1ccccc1S(N)(=O)=O.NC(=O)S.NC(=O)S.O
InChIInChI=1S/C18H17FN2O3S.2CH3NOS.CH4.H2O/c1-2-5-15-17(14-6-3-4-7-16(14)25(20,22)23)18(21-24-15)12-8-10-13(19)11-9-12;2*2-1(3)4;;/h3-4,6-11H,2,5H2,1H3,(H2,20,22,23);2*(H3,2,3,4);1H4;1H2
InChIKeyIJQSIWPHJFGFEP-UHFFFAOYSA-N
MW548.68 g/mol
LogP3.55
Rot. Bonds5

About bis(carbamothioic S-acid);2-[3-(4-fluorophenyl)-5-propyl-1,2-oxazol-4-yl]benzenesulfonamide;methane;hydrate

bis(carbamothioic S-acid);2-[3-(4-fluorophenyl)-5-propyl-1,2-oxazol-4-yl]benzenesulfonamide;methane;hydrate (PubChem CID 173207013) has the molecular formula C21H29FN4O6S3 and a molecular weight of 548.68 g/mol. Its IUPAC name is bis(carbamothioic S-acid);2-[3-(4-fluorophenyl)-5-propyl-1,2-oxazol-4-yl]benzenesulfonamide;methane;hydrate.

Molecular Properties

Compound Namebis(carbamothioic S-acid);2-[3-(4-fluorophenyl)-5-propyl-1,2-oxazol-4-yl]benzenesulfonamide;methane;hydrate
PubChem CID173207013
Molecular FormulaC21H29FN4O6S3
Molecular Weight548.68 g/mol
Exact Mass548.12
IUPAC Namebis(carbamothioic S-acid);2-[3-(4-fluorophenyl)-5-propyl-1,2-oxazol-4-yl]benzenesulfonamide;methane;hydrate
SMILESC.CCCc1onc(-c2ccc(F)cc2)c1-c1ccccc1S(N)(=O)=O.NC(=O)S.NC(=O)S.O
InChIInChI=1S/C18H17FN2O3S.2CH3NOS.CH4.H2O/c1-2-5-15-17(14-6-3-4-7-16(14)25(20,22)23)18(21-24-15)12-8-10-13(19)11-9-12;2*2-1(3)4;;/h3-4,6-11H,2,5H2,1H3,(H2,20,22,23);2*(H3,2,3,4);1H4;1H2
InChIKeyIJQSIWPHJFGFEP-UHFFFAOYSA-N
XLogP3.55
TPSA203.87 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.68
LogP ≤ 53.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[3-(4-fluorophenyl)-5-propyl-1,2-oxazol-4-yl]benzenesulfonamide;methane;hydrate?
The IUPAC name of bis(carbamothioic S-acid);2-[3-(4-fluorophenyl)-5-propyl-1,2-oxazol-4-yl]benzenesulfonamide;methane;hydrate (CID 173207013) is bis(carbamothioic S-acid);2-[3-(4-fluorophenyl)-5-propyl-1,2-oxazol-4-yl]benzenesulfonamide;methane;hydrate.
What is the SMILES notation for bis(carbamothioic S-acid);2-[3-(4-fluorophenyl)-5-propyl-1,2-oxazol-4-yl]benzenesulfonamide;methane;hydrate?
The canonical SMILES for bis(carbamothioic S-acid);2-[3-(4-fluorophenyl)-5-propyl-1,2-oxazol-4-yl]benzenesulfonamide;methane;hydrate is C.CCCc1onc(-c2ccc(F)cc2)c1-c1ccccc1S(N)(=O)=O.NC(=O)S.NC(=O)S.O.
What is the InChIKey of bis(carbamothioic S-acid);2-[3-(4-fluorophenyl)-5-propyl-1,2-oxazol-4-yl]benzenesulfonamide;methane;hydrate?
The InChIKey is IJQSIWPHJFGFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O3S.2CH3NOS.CH4.H2O/c1-2-5-15-17(14-6-3-4-7-16(14)25(20,22)23)18(21-24-15)12-8-10-13(19)11-9-12;2*2-1(3)4;;/h3-4,6-11H,2,5H2,1H3,(H2,20,22,23);2*(H3,2,3,4);1H4;1H2.
What are the key properties of bis(carbamothioic S-acid);2-[3-(4-fluorophenyl)-5-propyl-1,2-oxazol-4-yl]benzenesulfonamide;methane;hydrate?
bis(carbamothioic S-acid);2-[3-(4-fluorophenyl)-5-propyl-1,2-oxazol-4-yl]benzenesulfonamide;methane;hydrate has a molecular weight of 548.68 g/mol, XLogP of 3.55, 5 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-[3-(4-fluorophenyl)-5-propyl-1,2-oxazol-4-yl]benzenesulfonamide;methane;hydrate is sourced from PubChem (CID 173207013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).