1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine

C17H23N3O2S2 — CID 111349064

IUPAC1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(/NCCCS(=O)(=O)c1ccccc1)NCCc1cccs1
InChIInChI=1S/C17H23N3O2S2/c1-18-17(20-12-10-15-7-5-13-23-15)19-11-6-14-24(21,22)16-8-3-2-4-9-16/h2-5,7-9,13H,6,10-12,14H2,1H3,(H2,18,19,20)
InChIKeyUXYCUIZTZCCRHP-UHFFFAOYSA-N
MW365.52 g/mol
LogP2.32
Rot. Bonds8

About 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine

1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111349064) has the molecular formula C17H23N3O2S2 and a molecular weight of 365.52 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
PubChem CID111349064
Molecular FormulaC17H23N3O2S2
Molecular Weight365.52 g/mol
Exact Mass365.12
IUPAC Name1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(/NCCCS(=O)(=O)c1ccccc1)NCCc1cccs1
InChIInChI=1S/C17H23N3O2S2/c1-18-17(20-12-10-15-7-5-13-23-15)19-11-6-14-24(21,22)16-8-3-2-4-9-16/h2-5,7-9,13H,6,10-12,14H2,1H3,(H2,18,19,20)
InChIKeyUXYCUIZTZCCRHP-UHFFFAOYSA-N
XLogP2.32
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349410
2-methyl-1-(3-phenylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111199575
1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
CID 111257807
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111582278
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932717
1-[3-(benzenesulfonyl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110974115
1-benzyl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 110954188
1-hexyl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111161241
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111614585
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111628294
2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111516681
1-(4,4-dimethylpentyl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111638024

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine (CID 111349064) is 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine is C/N=C(/NCCCS(=O)(=O)c1ccccc1)NCCc1cccs1.
What is the InChIKey of 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is UXYCUIZTZCCRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S2/c1-18-17(20-12-10-15-7-5-13-23-15)19-11-6-14-24(21,22)16-8-3-2-4-9-16/h2-5,7-9,13H,6,10-12,14H2,1H3,(H2,18,19,20).
What are the key properties of 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine?
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 365.52 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111349064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).