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

C19H23N3O3S2 — CID 8658304

IUPAC4-benzylsulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1cccc(NC(=S)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1
InChIInChI=1S/C19H23N3O3S2/c1-25-18-9-5-8-17(14-18)20-19(26)21-10-12-22(13-11-21)27(23,24)15-16-6-3-2-4-7-16/h2-9,14H,10-13,15H2,1H3,(H,20,26)
InChIKeyALHSPIIRXFLXJO-UHFFFAOYSA-N
MW405.55 g/mol
LogP2.54
Rot. Bonds5

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

4-benzylsulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide (PubChem CID 8658304) has the molecular formula C19H23N3O3S2 and a molecular weight of 405.55 g/mol. Its IUPAC name is 4-benzylsulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-benzylsulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide
PubChem CID8658304
Molecular FormulaC19H23N3O3S2
Molecular Weight405.55 g/mol
Exact Mass405.12
IUPAC Name4-benzylsulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1cccc(NC(=S)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1
InChIInChI=1S/C19H23N3O3S2/c1-25-18-9-5-8-17(14-18)20-19(26)21-10-12-22(13-11-21)27(23,24)15-16-6-3-2-4-7-16/h2-9,14H,10-13,15H2,1H3,(H,20,26)
InChIKeyALHSPIIRXFLXJO-UHFFFAOYSA-N
XLogP2.54
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
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

2-[[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-methylamino]-N-(3-methoxyphenyl)acetamide
CID 26624889
N-(3-methoxyphenyl)-4-(piperidin-1-ylsulfonylmethyl)benzamide
CID 46764677
4-[(3-methoxyphenyl)methyl]-N-phenylpiperazine-1-carbothioamide
CID 19289429
4-(2,4-dimethylphenyl)sulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 8659772
N,4-bis(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3839532
N-(3-methoxyphenyl)thiomorpholine-4-carbothioamide
CID 125475588
4-(2-hydroxyphenyl)-N-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 8627137
1-benzylsulfonyl-4-[2-(3-methoxyphenyl)ethyl]piperazine
CID 110412395
4-benzylsulfonyl-N-[(3,5-dimethoxyphenyl)methyl]piperazine-1-carboxamide
CID 55909086
4-(benzenesulfonyl)-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 51515803
N-(3-methoxyphenyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide
CID 23995873
N-(3-methoxyphenyl)-4-sulfamoylpiperazine-1-carboxamide
CID 61321561

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-benzylsulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide (CID 8658304) is 4-benzylsulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-benzylsulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-benzylsulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide is COc1cccc(NC(=S)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1.
What is the InChIKey of 4-benzylsulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide?
The InChIKey is ALHSPIIRXFLXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S2/c1-25-18-9-5-8-17(14-18)20-19(26)21-10-12-22(13-11-21)27(23,24)15-16-6-3-2-4-7-16/h2-9,14H,10-13,15H2,1H3,(H,20,26).
What are the key properties of 4-benzylsulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide?
4-benzylsulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide has a molecular weight of 405.55 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 8658304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).