4-(4-fluorophenyl)sulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide

C18H20FN3O3S2 — CID 8659969

IUPAC4-(4-fluorophenyl)sulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1cccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C18H20FN3O3S2/c1-25-16-4-2-3-15(13-16)20-18(26)21-9-11-22(12-10-21)27(23,24)17-7-5-14(19)6-8-17/h2-8,13H,9-12H2,1H3,(H,20,26)
InChIKeyNLTGINAZCCVTBK-UHFFFAOYSA-N
MW409.51 g/mol
LogP2.54
Rot. Bonds4

About 4-(4-fluorophenyl)sulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide

4-(4-fluorophenyl)sulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide (PubChem CID 8659969) has the molecular formula C18H20FN3O3S2 and a molecular weight of 409.51 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide
PubChem CID8659969
Molecular FormulaC18H20FN3O3S2
Molecular Weight409.51 g/mol
Exact Mass409.09
IUPAC Name4-(4-fluorophenyl)sulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1cccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C18H20FN3O3S2/c1-25-16-4-2-3-15(13-16)20-18(26)21-9-11-22(12-10-21)27(23,24)17-7-5-14(19)6-8-17/h2-8,13H,9-12H2,1H3,(H,20,26)
InChIKeyNLTGINAZCCVTBK-UHFFFAOYSA-N
XLogP2.54
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxyphenyl)-4-methylpiperazine-1-carbothioamide
CID 805407
4-Fluoro-N-{4-[4-(2-methoxy-phenyl)-piperazin-1-yl]-butyl}-benzenesulfonamide
CID 44403225
3-[(4-fluorophenyl)methyl]-N-(3-methoxyphenyl)-1,3-diazinane-1-carbothioamide
CID 4095867
4-Methoxy-N-{3-[4-(o-fluorophenyl)-piperazin-1-yl]-propyl}-benzenesulfonamide
CID 42388975
4-Methoxy-N-{3-[4-(p-fluorophenyl)-piperazin-1-yl]-propyl}-benzenesulfonamide
CID 42389467
4-Methoxy-N-{3-[4-(m-methoxyphenyl)-piperazin-1-yl]-propyl}-benzenesulfonamide
CID 42635029
4-Methoxy-N-{3-[4-(p-fluorophenyl)-piperazin-1-yl]-1-methyl-propyl}-benzenesulfonamide
CID 42635571
N-(3-methoxyphenyl)-4-(2-oxoimidazolidin-1-yl)benzenesulfonamide
CID 56839168
5-Cyclohexyl-1-(3-methoxyphenyl)-1,3,5-triazinane-2-thione
CID 944146
4-benzyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 797456
1-(4-Fluoro-3-methoxyphenyl)sulfonyl-4-phenylpiperazine
CID 1085529
1-[4-(Ethylsulfamoyl)phenyl]-3-(3-methoxyphenyl)urea
CID 1295659

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)sulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(4-fluorophenyl)sulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide (CID 8659969) is 4-(4-fluorophenyl)sulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(4-fluorophenyl)sulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(4-fluorophenyl)sulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide is COc1cccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1.
What is the InChIKey of 4-(4-fluorophenyl)sulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide?
The InChIKey is NLTGINAZCCVTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3S2/c1-25-16-4-2-3-15(13-16)20-18(26)21-9-11-22(12-10-21)27(23,24)17-7-5-14(19)6-8-17/h2-8,13H,9-12H2,1H3,(H,20,26).
What are the key properties of 4-(4-fluorophenyl)sulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide?
4-(4-fluorophenyl)sulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide has a molecular weight of 409.51 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)sulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 8659969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).