4-(benzenesulfonyl)-N-(3-methoxyphenyl)piperazine-1-carbothioamide

C18H21N3O3S2 — CID 8659851

IUPAC4-(benzenesulfonyl)-N-(3-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1cccc(NC(=S)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C18H21N3O3S2/c1-24-16-7-5-6-15(14-16)19-18(25)20-10-12-21(13-11-20)26(22,23)17-8-3-2-4-9-17/h2-9,14H,10-13H2,1H3,(H,19,25)
InChIKeyUBQKLNRJUWIJRL-UHFFFAOYSA-N
MW391.52 g/mol
LogP2.40
Rot. Bonds4

About 4-(benzenesulfonyl)-N-(3-methoxyphenyl)piperazine-1-carbothioamide

4-(benzenesulfonyl)-N-(3-methoxyphenyl)piperazine-1-carbothioamide (PubChem CID 8659851) has the molecular formula C18H21N3O3S2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-(3-methoxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-(3-methoxyphenyl)piperazine-1-carbothioamide
PubChem CID8659851
Molecular FormulaC18H21N3O3S2
Molecular Weight391.52 g/mol
Exact Mass391.10
IUPAC Name4-(benzenesulfonyl)-N-(3-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1cccc(NC(=S)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C18H21N3O3S2/c1-24-16-7-5-6-15(14-16)19-18(25)20-10-12-21(13-11-20)26(22,23)17-8-3-2-4-9-17/h2-9,14H,10-13H2,1H3,(H,19,25)
InChIKeyUBQKLNRJUWIJRL-UHFFFAOYSA-N
XLogP2.40
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 52.40
H-Bond Donors ≤ 51
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)-N-(3-methoxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(benzenesulfonyl)-N-(3-methoxyphenyl)piperazine-1-carbothioamide (CID 8659851) is 4-(benzenesulfonyl)-N-(3-methoxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(benzenesulfonyl)-N-(3-methoxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(benzenesulfonyl)-N-(3-methoxyphenyl)piperazine-1-carbothioamide is COc1cccc(NC(=S)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1.
What is the InChIKey of 4-(benzenesulfonyl)-N-(3-methoxyphenyl)piperazine-1-carbothioamide?
The InChIKey is UBQKLNRJUWIJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S2/c1-24-16-7-5-6-15(14-16)19-18(25)20-10-12-21(13-11-20)26(22,23)17-8-3-2-4-9-17/h2-9,14H,10-13H2,1H3,(H,19,25).
What are the key properties of 4-(benzenesulfonyl)-N-(3-methoxyphenyl)piperazine-1-carbothioamide?
4-(benzenesulfonyl)-N-(3-methoxyphenyl)piperazine-1-carbothioamide has a molecular weight of 391.52 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-(3-methoxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 8659851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).