methyl N'-(1-benzylpiperidin-4-yl)-N-thiophen-2-ylsulfonylcarbamimidothioate

C18H23N3O2S3 — CID 2354486

IUPACmethyl N'-(1-benzylpiperidin-4-yl)-N-thiophen-2-ylsulfonylcarbamimidothioate
SMILESCS/C(=N\C1CCN(Cc2ccccc2)CC1)NS(=O)(=O)c1cccs1
InChIInChI=1S/C18H23N3O2S3/c1-24-18(20-26(22,23)17-8-5-13-25-17)19-16-9-11-21(12-10-16)14-15-6-3-2-4-7-15/h2-8,13,16H,9-12,14H2,1H3,(H,19,20)
InChIKeyHZQCZNIMNAEQGJ-UHFFFAOYSA-N
MW409.60 g/mol
LogP3.41
Rot. Bonds5

About methyl N'-(1-benzylpiperidin-4-yl)-N-thiophen-2-ylsulfonylcarbamimidothioate

methyl N'-(1-benzylpiperidin-4-yl)-N-thiophen-2-ylsulfonylcarbamimidothioate (PubChem CID 2354486) has the molecular formula C18H23N3O2S3 and a molecular weight of 409.60 g/mol. Its IUPAC name is methyl N'-(1-benzylpiperidin-4-yl)-N-thiophen-2-ylsulfonylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(1-benzylpiperidin-4-yl)-N-thiophen-2-ylsulfonylcarbamimidothioate
PubChem CID2354486
Molecular FormulaC18H23N3O2S3
Molecular Weight409.60 g/mol
Exact Mass409.10
IUPAC Namemethyl N'-(1-benzylpiperidin-4-yl)-N-thiophen-2-ylsulfonylcarbamimidothioate
SMILESCS/C(=N\C1CCN(Cc2ccccc2)CC1)NS(=O)(=O)c1cccs1
InChIInChI=1S/C18H23N3O2S3/c1-24-18(20-26(22,23)17-8-5-13-25-17)19-16-9-11-21(12-10-16)14-15-6-3-2-4-7-15/h2-8,13,16H,9-12,14H2,1H3,(H,19,20)
InChIKeyHZQCZNIMNAEQGJ-UHFFFAOYSA-N
XLogP3.41
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.60
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl N'-(1-benzylpiperidin-4-yl)-N-thiophen-2-ylsulfonylcarbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(4-benzylpiperazin-1-yl)ethyl]thiophene-2-sulfonamide
CID 34247451
1-benzyl-4-thiophen-2-ylsulfonylpiperazine;hydrochloride
CID 52997928
N-(1-benzylpiperidin-4-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 2161690
N-(1-benzylpyrrolidin-3-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 24633039
N-(1-benzylpiperidin-4-yl)-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)acetamide
CID 53031675
N,N-dimethyl-3-[[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]methyl]benzamide
CID 55989493
N-[1-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]thiophene-2-sulfonamide
CID 55479745
N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 36527366
1-(1-benzylpiperidin-4-yl)ethanone
CID 910923
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 24504177
N-(1-benzylpiperidin-4-yl)-2-(hydroxymethyl)thiophene-3-sulfonamide
CID 114132627
2-phenyl-N-(1-thiophen-2-ylsulfonylpiperidin-4-yl)acetamide
CID 108560111

Frequently Asked Questions

What is the IUPAC name of methyl N'-(1-benzylpiperidin-4-yl)-N-thiophen-2-ylsulfonylcarbamimidothioate?
The IUPAC name of methyl N'-(1-benzylpiperidin-4-yl)-N-thiophen-2-ylsulfonylcarbamimidothioate (CID 2354486) is methyl N'-(1-benzylpiperidin-4-yl)-N-thiophen-2-ylsulfonylcarbamimidothioate.
What is the SMILES notation for methyl N'-(1-benzylpiperidin-4-yl)-N-thiophen-2-ylsulfonylcarbamimidothioate?
The canonical SMILES for methyl N'-(1-benzylpiperidin-4-yl)-N-thiophen-2-ylsulfonylcarbamimidothioate is CS/C(=N\C1CCN(Cc2ccccc2)CC1)NS(=O)(=O)c1cccs1.
What is the InChIKey of methyl N'-(1-benzylpiperidin-4-yl)-N-thiophen-2-ylsulfonylcarbamimidothioate?
The InChIKey is HZQCZNIMNAEQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S3/c1-24-18(20-26(22,23)17-8-5-13-25-17)19-16-9-11-21(12-10-16)14-15-6-3-2-4-7-15/h2-8,13,16H,9-12,14H2,1H3,(H,19,20).
What are the key properties of methyl N'-(1-benzylpiperidin-4-yl)-N-thiophen-2-ylsulfonylcarbamimidothioate?
methyl N'-(1-benzylpiperidin-4-yl)-N-thiophen-2-ylsulfonylcarbamimidothioate has a molecular weight of 409.60 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(1-benzylpiperidin-4-yl)-N-thiophen-2-ylsulfonylcarbamimidothioate is sourced from PubChem (CID 2354486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).