[4-(benzenesulfonyl)piperazin-1-yl]-(4-methoxyphenyl)methanethione

C18H20N2O3S2 — CID 2146185

IUPAC[4-(benzenesulfonyl)piperazin-1-yl]-(4-methoxyphenyl)methanethione
SMILESCOc1ccc(C(=S)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C18H20N2O3S2/c1-23-16-9-7-15(8-10-16)18(24)19-11-13-20(14-12-19)25(21,22)17-5-3-2-4-6-17/h2-10H,11-14H2,1H3
InChIKeyGGXXLWMHRPNGQU-UHFFFAOYSA-N
MW376.50 g/mol
LogP2.38
Rot. Bonds4

About [4-(benzenesulfonyl)piperazin-1-yl]-(4-methoxyphenyl)methanethione

[4-(benzenesulfonyl)piperazin-1-yl]-(4-methoxyphenyl)methanethione (PubChem CID 2146185) has the molecular formula C18H20N2O3S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is [4-(benzenesulfonyl)piperazin-1-yl]-(4-methoxyphenyl)methanethione.

Molecular Properties

Compound Name[4-(benzenesulfonyl)piperazin-1-yl]-(4-methoxyphenyl)methanethione
PubChem CID2146185
Molecular FormulaC18H20N2O3S2
Molecular Weight376.50 g/mol
Exact Mass376.09
IUPAC Name[4-(benzenesulfonyl)piperazin-1-yl]-(4-methoxyphenyl)methanethione
SMILESCOc1ccc(C(=S)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C18H20N2O3S2/c1-23-16-9-7-15(8-10-16)18(24)19-11-13-20(14-12-19)25(21,22)17-5-3-2-4-6-17/h2-10H,11-14H2,1H3
InChIKeyGGXXLWMHRPNGQU-UHFFFAOYSA-N
XLogP2.38
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-Methoxyphenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline
CID 711111
1-Benzyl-4-(4-methoxybenzyl)piperazine
CID 762919
1-(4-Methoxybenzyl)-4-(3-phenylpropyl)piperazine
CID 1530021
4-[2-[(4-Methoxyphenyl)methylamino]ethyl]benzenesulfonamide
CID 4718971
2-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 753266
2-[benzenesulfonyl(methyl)amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 890682
1-(3,4-Dimethoxybenzyl)-4-[(4-methylphenyl)sulfonyl]piperazine
CID 1122329
1-(Benzenesulfonyl)-4-[(2,5-dimethoxyphenyl)methyl]piperazine
CID 1122528
1-(3-Methoxybenzyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine
CID 1131760
1-(3-Chlorobenzyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine
CID 1360786
1-Benzyl-4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazine
CID 2293923
1-[2-(4-methoxyphenyl)-3-(phenylsulfonyl)tetrahydropyrimidin-1(2H)-yl]-2-(pyrrolidin-1-yl)ethanone
CID 5298657

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-(4-methoxyphenyl)methanethione?
The IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-(4-methoxyphenyl)methanethione (CID 2146185) is [4-(benzenesulfonyl)piperazin-1-yl]-(4-methoxyphenyl)methanethione.
What is the SMILES notation for [4-(benzenesulfonyl)piperazin-1-yl]-(4-methoxyphenyl)methanethione?
The canonical SMILES for [4-(benzenesulfonyl)piperazin-1-yl]-(4-methoxyphenyl)methanethione is COc1ccc(C(=S)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of [4-(benzenesulfonyl)piperazin-1-yl]-(4-methoxyphenyl)methanethione?
The InChIKey is GGXXLWMHRPNGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S2/c1-23-16-9-7-15(8-10-16)18(24)19-11-13-20(14-12-19)25(21,22)17-5-3-2-4-6-17/h2-10H,11-14H2,1H3.
What are the key properties of [4-(benzenesulfonyl)piperazin-1-yl]-(4-methoxyphenyl)methanethione?
[4-(benzenesulfonyl)piperazin-1-yl]-(4-methoxyphenyl)methanethione has a molecular weight of 376.50 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)piperazin-1-yl]-(4-methoxyphenyl)methanethione is sourced from PubChem (CID 2146185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).