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

C18H20FN3O3S2 — CID 8681189

IUPAC4-(3-fluorophenyl)sulfonyl-N-(4-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C18H20FN3O3S2/c1-25-16-7-5-15(6-8-16)20-18(26)21-9-11-22(12-10-21)27(23,24)17-4-2-3-14(19)13-17/h2-8,13H,9-12H2,1H3,(H,20,26)
InChIKeyWOSALSCBURNZSH-UHFFFAOYSA-N
MW409.51 g/mol
LogP2.54
Rot. Bonds4

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

4-(3-fluorophenyl)sulfonyl-N-(4-methoxyphenyl)piperazine-1-carbothioamide (PubChem CID 8681189) has the molecular formula C18H20FN3O3S2 and a molecular weight of 409.51 g/mol. Its IUPAC name is 4-(3-fluorophenyl)sulfonyl-N-(4-methoxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(3-fluorophenyl)sulfonyl-N-(4-methoxyphenyl)piperazine-1-carbothioamide
PubChem CID8681189
Molecular FormulaC18H20FN3O3S2
Molecular Weight409.51 g/mol
Exact Mass409.09
IUPAC Name4-(3-fluorophenyl)sulfonyl-N-(4-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C18H20FN3O3S2/c1-25-16-7-5-15(6-8-16)20-18(26)21-9-11-22(12-10-21)27(23,24)17-4-2-3-14(19)13-17/h2-8,13H,9-12H2,1H3,(H,20,26)
InChIKeyWOSALSCBURNZSH-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-(4-ethylphenyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide
CID 8659962
N-ethyl-4-(3-fluorophenyl)sulfonylpiperazine-1-carbothioamide
CID 8770222
N-(2,5-dimethylphenyl)-4-(3-fluorophenyl)sulfonylpiperazine-1-carbothioamide
CID 8681199
4-(3-fluorophenyl)sulfonyl-N-(4-methylphenyl)piperazine-1-carboxamide
CID 51168489
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide
CID 17375192
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one
CID 24687869
N-[4-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]acetamide
CID 9369475
N-(4-fluorophenyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxamide
CID 6468041
N-(4-chlorophenyl)-4-(3-fluorophenyl)sulfonylpiperazine-1-carboxamide
CID 27868228
1-(3-fluorophenyl)sulfonyl-4-[(4-methoxyphenyl)methyl]piperidine
CID 46086751
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 9369904
N-(4-methoxyphenyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxamide
CID 6470039

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)sulfonyl-N-(4-methoxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(3-fluorophenyl)sulfonyl-N-(4-methoxyphenyl)piperazine-1-carbothioamide (CID 8681189) is 4-(3-fluorophenyl)sulfonyl-N-(4-methoxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(3-fluorophenyl)sulfonyl-N-(4-methoxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(3-fluorophenyl)sulfonyl-N-(4-methoxyphenyl)piperazine-1-carbothioamide is COc1ccc(NC(=S)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1.
What is the InChIKey of 4-(3-fluorophenyl)sulfonyl-N-(4-methoxyphenyl)piperazine-1-carbothioamide?
The InChIKey is WOSALSCBURNZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3S2/c1-25-16-7-5-15(6-8-16)20-18(26)21-9-11-22(12-10-21)27(23,24)17-4-2-3-14(19)13-17/h2-8,13H,9-12H2,1H3,(H,20,26).
What are the key properties of 4-(3-fluorophenyl)sulfonyl-N-(4-methoxyphenyl)piperazine-1-carbothioamide?
4-(3-fluorophenyl)sulfonyl-N-(4-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-(3-fluorophenyl)sulfonyl-N-(4-methoxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 8681189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).