1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine

C16H27N3O2S2 — CID 111628294

IUPAC1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
SMILESC/N=C(\NCCCCSC)NCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H27N3O2S2/c1-17-16(18-11-6-7-13-22-2)19-12-8-14-23(20,21)15-9-4-3-5-10-15/h3-5,9-10H,6-8,11-14H2,1-2H3,(H2,17,18,19)
InChIKeyQDJHHKDHOSPOSJ-UHFFFAOYSA-N
MW357.55 g/mol
LogP2.16
Rot. Bonds10

About 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine

1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine (PubChem CID 111628294) has the molecular formula C16H27N3O2S2 and a molecular weight of 357.55 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
PubChem CID111628294
Molecular FormulaC16H27N3O2S2
Molecular Weight357.55 g/mol
Exact Mass357.15
IUPAC Name1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
SMILESC/N=C(\NCCCCSC)NCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H27N3O2S2/c1-17-16(18-11-6-7-13-22-2)19-12-8-14-23(20,21)15-9-4-3-5-10-15/h3-5,9-10H,6-8,11-14H2,1-2H3,(H2,17,18,19)
InChIKeyQDJHHKDHOSPOSJ-UHFFFAOYSA-N
XLogP2.16
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.55
LogP ≤ 52.16
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

1-[3-(benzenesulfonyl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110974115
1-[2-(benzenesulfonyl)ethyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161944
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine
CID 111948027
1-benzyl-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626015
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349064
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111971458
2-methyl-1-[4-(N-methylanilino)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627777
1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372494
1-[3-(benzenesulfonyl)propyl]-3-cyclohexyl-2-methylguanidine
CID 110957518
1-[2-(benzenesulfonyl)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111310808
2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111626304
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111386676

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
The IUPAC name of 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine (CID 111628294) is 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine.
What is the SMILES notation for 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
The canonical SMILES for 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine is C/N=C(\NCCCCSC)NCCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
The InChIKey is QDJHHKDHOSPOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2S2/c1-17-16(18-11-6-7-13-22-2)19-12-8-14-23(20,21)15-9-4-3-5-10-15/h3-5,9-10H,6-8,11-14H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine has a molecular weight of 357.55 g/mol, XLogP of 2.16, 10 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-(4-methylsulfanylbutyl)guanidine is sourced from PubChem (CID 111628294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).