[4-(benzenesulfonyl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione

C19H23N3O2S2 — CID 2146184

IUPAC[4-(benzenesulfonyl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione
SMILESCN(C)c1ccc(C(=S)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C19H23N3O2S2/c1-20(2)17-10-8-16(9-11-17)19(25)21-12-14-22(15-13-21)26(23,24)18-6-4-3-5-7-18/h3-11H,12-15H2,1-2H3
InChIKeyOVGJFAPQYGMNHI-UHFFFAOYSA-N
MW389.55 g/mol
LogP2.43
Rot. Bonds4

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

[4-(benzenesulfonyl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione (PubChem CID 2146184) has the molecular formula C19H23N3O2S2 and a molecular weight of 389.55 g/mol. Its IUPAC name is [4-(benzenesulfonyl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione.

Molecular Properties

Compound Name[4-(benzenesulfonyl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione
PubChem CID2146184
Molecular FormulaC19H23N3O2S2
Molecular Weight389.55 g/mol
Exact Mass389.12
IUPAC Name[4-(benzenesulfonyl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione
SMILESCN(C)c1ccc(C(=S)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C19H23N3O2S2/c1-20(2)17-10-8-16(9-11-17)19(25)21-12-14-22(15-13-21)26(23,24)18-6-4-3-5-7-18/h3-11H,12-15H2,1-2H3
InChIKeyOVGJFAPQYGMNHI-UHFFFAOYSA-N
XLogP2.43
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.55
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione?
The IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione (CID 2146184) is [4-(benzenesulfonyl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione.
What is the SMILES notation for [4-(benzenesulfonyl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione?
The canonical SMILES for [4-(benzenesulfonyl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione is CN(C)c1ccc(C(=S)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of [4-(benzenesulfonyl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione?
The InChIKey is OVGJFAPQYGMNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S2/c1-20(2)17-10-8-16(9-11-17)19(25)21-12-14-22(15-13-21)26(23,24)18-6-4-3-5-7-18/h3-11H,12-15H2,1-2H3.
What are the key properties of [4-(benzenesulfonyl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione?
[4-(benzenesulfonyl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione has a molecular weight of 389.55 g/mol, XLogP of 2.43, 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-(dimethylamino)phenyl]methanethione is sourced from PubChem (CID 2146184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).