methyl 4-[4-[(4-fluorophenyl)methylcarbamothioyl]piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate

C20H24FN3O5S2 — CID 43076361

IUPACmethyl 4-[4-[(4-fluorophenyl)methylcarbamothioyl]piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCN(C(=S)NCc2ccc(F)cc2)CC1
InChIInChI=1S/C20H24FN3O5S2/c1-13-17(19(25)28-3)18(14(2)29-13)31(26,27)24-10-8-23(9-11-24)20(30)22-12-15-4-6-16(21)7-5-15/h4-7H,8-12H2,1-3H3,(H,22,30)
InChIKeyYNVDTBBAVLJCCK-UHFFFAOYSA-N
MW469.56 g/mol
LogP2.20
Rot. Bonds5

About methyl 4-[4-[(4-fluorophenyl)methylcarbamothioyl]piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate

methyl 4-[4-[(4-fluorophenyl)methylcarbamothioyl]piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate (PubChem CID 43076361) has the molecular formula C20H24FN3O5S2 and a molecular weight of 469.56 g/mol. Its IUPAC name is methyl 4-[4-[(4-fluorophenyl)methylcarbamothioyl]piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[(4-fluorophenyl)methylcarbamothioyl]piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
PubChem CID43076361
Molecular FormulaC20H24FN3O5S2
Molecular Weight469.56 g/mol
Exact Mass469.11
IUPAC Namemethyl 4-[4-[(4-fluorophenyl)methylcarbamothioyl]piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCN(C(=S)NCc2ccc(F)cc2)CC1
InChIInChI=1S/C20H24FN3O5S2/c1-13-17(19(25)28-3)18(14(2)29-13)31(26,27)24-10-8-23(9-11-24)20(30)22-12-15-4-6-16(21)7-5-15/h4-7H,8-12H2,1-3H3,(H,22,30)
InChIKeyYNVDTBBAVLJCCK-UHFFFAOYSA-N
XLogP2.20
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[4-[(4-fluorophenyl)methylcarbamothioyl]piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate with MolForge

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Related Compounds

methyl 4-[4-(furan-2-ylmethylcarbamothioyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
CID 43076372
methyl 2,5-dimethyl-4-[4-(prop-2-enylcarbamothioyl)piperazin-1-yl]sulfonylfuran-3-carboxylate
CID 43076403
methyl 2,5-dimethyl-4-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-3-carboxylate
CID 43076397
methyl 2,5-dimethyl-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]sulfonylfuran-3-carboxylate
CID 120703751
methyl 4-[4-(2-fluorobenzoyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
CID 55691812
methyl 4-[4-(2-ethoxypropanoyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
CID 55961398
methyl 4-[4-(2-cyclohexylacetyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
CID 55692045
N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide
CID 19653683
methyl 4-[4-(1-cyanocyclopentanecarbonyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
CID 55961270
methyl 4-[4-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
CID 55691926
methyl 2,5-dimethyl-4-[(3R)-3-methylpiperazin-1-yl]sulfonylfuran-3-carboxylate
CID 104975083
methyl 2,5-dimethyl-4-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]sulfonylfuran-3-carboxylate
CID 55691901

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(4-fluorophenyl)methylcarbamothioyl]piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate?
The IUPAC name of methyl 4-[4-[(4-fluorophenyl)methylcarbamothioyl]piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate (CID 43076361) is methyl 4-[4-[(4-fluorophenyl)methylcarbamothioyl]piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate.
What is the SMILES notation for methyl 4-[4-[(4-fluorophenyl)methylcarbamothioyl]piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate?
The canonical SMILES for methyl 4-[4-[(4-fluorophenyl)methylcarbamothioyl]piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate is COC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCN(C(=S)NCc2ccc(F)cc2)CC1.
What is the InChIKey of methyl 4-[4-[(4-fluorophenyl)methylcarbamothioyl]piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate?
The InChIKey is YNVDTBBAVLJCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O5S2/c1-13-17(19(25)28-3)18(14(2)29-13)31(26,27)24-10-8-23(9-11-24)20(30)22-12-15-4-6-16(21)7-5-15/h4-7H,8-12H2,1-3H3,(H,22,30).
What are the key properties of methyl 4-[4-[(4-fluorophenyl)methylcarbamothioyl]piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate?
methyl 4-[4-[(4-fluorophenyl)methylcarbamothioyl]piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate has a molecular weight of 469.56 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(4-fluorophenyl)methylcarbamothioyl]piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate is sourced from PubChem (CID 43076361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).