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

C22H30FN3O6S3 — CID 173207155

IUPACbis(carbamothioic S-acid);2-[4-(4-fluorophenyl)-5-propylfuran-3-yl]benzenesulfonamide;methane;hydrate
SMILESC.CCCc1occ(-c2ccccc2S(N)(=O)=O)c1-c1ccc(F)cc1.NC(=O)S.NC(=O)S.O
InChIInChI=1S/C19H18FNO3S.2CH3NOS.CH4.H2O/c1-2-5-17-19(13-8-10-14(20)11-9-13)16(12-24-17)15-6-3-4-7-18(15)25(21,22)23;2*2-1(3)4;;/h3-4,6-12H,2,5H2,1H3,(H2,21,22,23);2*(H3,2,3,4);1H4;1H2
InChIKeyGZTQAFHGKPAYIN-UHFFFAOYSA-N
MW547.70 g/mol
LogP4.15
Rot. Bonds5

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

bis(carbamothioic S-acid);2-[4-(4-fluorophenyl)-5-propylfuran-3-yl]benzenesulfonamide;methane;hydrate (PubChem CID 173207155) has the molecular formula C22H30FN3O6S3 and a molecular weight of 547.70 g/mol. Its IUPAC name is bis(carbamothioic S-acid);2-[4-(4-fluorophenyl)-5-propylfuran-3-yl]benzenesulfonamide;methane;hydrate.

Molecular Properties

Compound Namebis(carbamothioic S-acid);2-[4-(4-fluorophenyl)-5-propylfuran-3-yl]benzenesulfonamide;methane;hydrate
PubChem CID173207155
Molecular FormulaC22H30FN3O6S3
Molecular Weight547.70 g/mol
Exact Mass547.13
IUPAC Namebis(carbamothioic S-acid);2-[4-(4-fluorophenyl)-5-propylfuran-3-yl]benzenesulfonamide;methane;hydrate
SMILESC.CCCc1occ(-c2ccccc2S(N)(=O)=O)c1-c1ccc(F)cc1.NC(=O)S.NC(=O)S.O
InChIInChI=1S/C19H18FNO3S.2CH3NOS.CH4.H2O/c1-2-5-17-19(13-8-10-14(20)11-9-13)16(12-24-17)15-6-3-4-7-18(15)25(21,22)23;2*2-1(3)4;;/h3-4,6-12H,2,5H2,1H3,(H2,21,22,23);2*(H3,2,3,4);1H4;1H2
InChIKeyGZTQAFHGKPAYIN-UHFFFAOYSA-N
XLogP4.15
TPSA190.98 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.70
LogP ≤ 54.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

bis(carbamothioic S-acid);2-[3-(4-fluorophenyl)-5-propyl-1,2-oxazol-4-yl]benzenesulfonamide;methane;hydrate
CID 173207013
2-[3-(4-fluorophenyl)-5-propyl-1,2-oxazol-4-yl]benzenesulfonamide
CID 173207014
bis(carbamothioic S-acid);2-[4-(4-fluorophenyl)-2-methyl-1,3-oxazol-5-yl]benzenesulfonamide;methane;hydrate
CID 173207135
2-[2-(4-fluorophenyl)phenyl]benzenesulfonamide
CID 23217342
bis(carbamothioic S-acid);methane;2-[3-(4-methoxyphenyl)-5-propylfuran-2-yl]benzenesulfonamide;hydrate
CID 173207187
bis(carbamothioic S-acid);2-[4-(3-chloro-4-fluorophenyl)-1,3-oxazol-5-yl]benzenesulfonamide;methane;propane;hydrate
CID 173207308
2-(3-phenyl-5-propyl-1,2-oxazol-4-yl)benzenesulfonamide
CID 67594995
2-[3-(4-chlorophenyl)-5-propyl-1,2-oxazol-4-yl]benzenesulfonamide
CID 173207565
4-[6-(4-fluorophenyl)-5-(2-sulfamoylphenyl)-3-pyridinyl]-N-hydroxy-N-methylbutanamide
CID 22505630
2-[5-but-3-en-2-yl-4-(4-chlorophenyl)furan-3-yl]benzenesulfonamide
CID 173207541
bis(carbamothioic S-acid);methane;2-[4-(4-methoxyphenyl)-1,3-oxazol-5-yl]benzenesulfonamide;prop-1-yne;hydrate
CID 173207145
2-[2-butoxy-6-(4-fluorophenyl)-3-(methylaminomethyl)-4-pyridinyl]benzenesulfonamide
CID 67580969

Frequently Asked Questions

What is the IUPAC name of bis(carbamothioic S-acid);2-[4-(4-fluorophenyl)-5-propylfuran-3-yl]benzenesulfonamide;methane;hydrate?
The IUPAC name of bis(carbamothioic S-acid);2-[4-(4-fluorophenyl)-5-propylfuran-3-yl]benzenesulfonamide;methane;hydrate (CID 173207155) is bis(carbamothioic S-acid);2-[4-(4-fluorophenyl)-5-propylfuran-3-yl]benzenesulfonamide;methane;hydrate.
What is the SMILES notation for bis(carbamothioic S-acid);2-[4-(4-fluorophenyl)-5-propylfuran-3-yl]benzenesulfonamide;methane;hydrate?
The canonical SMILES for bis(carbamothioic S-acid);2-[4-(4-fluorophenyl)-5-propylfuran-3-yl]benzenesulfonamide;methane;hydrate is C.CCCc1occ(-c2ccccc2S(N)(=O)=O)c1-c1ccc(F)cc1.NC(=O)S.NC(=O)S.O.
What is the InChIKey of bis(carbamothioic S-acid);2-[4-(4-fluorophenyl)-5-propylfuran-3-yl]benzenesulfonamide;methane;hydrate?
The InChIKey is GZTQAFHGKPAYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO3S.2CH3NOS.CH4.H2O/c1-2-5-17-19(13-8-10-14(20)11-9-13)16(12-24-17)15-6-3-4-7-18(15)25(21,22)23;2*2-1(3)4;;/h3-4,6-12H,2,5H2,1H3,(H2,21,22,23);2*(H3,2,3,4);1H4;1H2.
What are the key properties of bis(carbamothioic S-acid);2-[4-(4-fluorophenyl)-5-propylfuran-3-yl]benzenesulfonamide;methane;hydrate?
bis(carbamothioic S-acid);2-[4-(4-fluorophenyl)-5-propylfuran-3-yl]benzenesulfonamide;methane;hydrate has a molecular weight of 547.70 g/mol, XLogP of 4.15, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbamothioic S-acid);2-[4-(4-fluorophenyl)-5-propylfuran-3-yl]benzenesulfonamide;methane;hydrate is sourced from PubChem (CID 173207155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).