1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methylpropyl)guanidine

C16H27N3O2S — CID 111181073

IUPAC1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methylpropyl)guanidine
SMILESC/N=C(/NCCCS(=O)(=O)Cc1ccccc1)NCC(C)C
InChIInChI=1S/C16H27N3O2S/c1-14(2)12-19-16(17-3)18-10-7-11-22(20,21)13-15-8-5-4-6-9-15/h4-6,8-9,14H,7,10-13H2,1-3H3,(H2,17,18,19)
InChIKeyUOABYFRRSHIZHL-UHFFFAOYSA-N
MW325.48 g/mol
LogP1.81
Rot. Bonds8

About 1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methylpropyl)guanidine

1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methylpropyl)guanidine (PubChem CID 111181073) has the molecular formula C16H27N3O2S and a molecular weight of 325.48 g/mol. Its IUPAC name is 1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methylpropyl)guanidine
PubChem CID111181073
Molecular FormulaC16H27N3O2S
Molecular Weight325.48 g/mol
Exact Mass325.18
IUPAC Name1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methylpropyl)guanidine
SMILESC/N=C(/NCCCS(=O)(=O)Cc1ccccc1)NCC(C)C
InChIInChI=1S/C16H27N3O2S/c1-14(2)12-19-16(17-3)18-10-7-11-22(20,21)13-15-8-5-4-6-9-15/h4-6,8-9,14H,7,10-13H2,1-3H3,(H2,17,18,19)
InChIKeyUOABYFRRSHIZHL-UHFFFAOYSA-N
XLogP1.81
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-benzylsulfonylpropyl)-3-(2-ethylbutyl)-2-methylguanidine
CID 111890633
1-(3-benzylsulfonylpropyl)-2-methyl-3-pentylguanidine;hydroiodide
CID 111130489
1-(3-benzylsulfonylpropyl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659247
1-(3-benzylsulfonylpropyl)-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110975576
1-(3-benzylsulfonylpropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244981
1-(3-benzylsulfonylpropyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide
CID 111717517
1-(3-benzylsulfonylpropyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111681123
1-(3-benzylsulfonylpropyl)-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine
CID 111358744
1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111417211
1-(3-benzylsulfonylpropyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111356630
1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012365
1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111961097

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methylpropyl)guanidine?
The IUPAC name of 1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methylpropyl)guanidine (CID 111181073) is 1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methylpropyl)guanidine?
The canonical SMILES for 1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methylpropyl)guanidine is C/N=C(/NCCCS(=O)(=O)Cc1ccccc1)NCC(C)C.
What is the InChIKey of 1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methylpropyl)guanidine?
The InChIKey is UOABYFRRSHIZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2S/c1-14(2)12-19-16(17-3)18-10-7-11-22(20,21)13-15-8-5-4-6-9-15/h4-6,8-9,14H,7,10-13H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methylpropyl)guanidine?
1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methylpropyl)guanidine has a molecular weight of 325.48 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methylpropyl)guanidine is sourced from PubChem (CID 111181073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).