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

C16H25N3O2S — CID 111961097

IUPAC1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methylcyclopropyl)guanidine
SMILESC/N=C(\NCCCS(=O)(=O)Cc1ccccc1)NC1CC1C
InChIInChI=1S/C16H25N3O2S/c1-13-11-15(13)19-16(17-2)18-9-6-10-22(20,21)12-14-7-4-3-5-8-14/h3-5,7-8,13,15H,6,9-12H2,1-2H3,(H2,17,18,19)
InChIKeyKABCQVXRWDRMDV-UHFFFAOYSA-N
MW323.46 g/mol
LogP1.56
Rot. Bonds7

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

1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methylcyclopropyl)guanidine (PubChem CID 111961097) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is 1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methylcyclopropyl)guanidine.

Molecular Properties

Compound Name1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methylcyclopropyl)guanidine
PubChem CID111961097
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methylcyclopropyl)guanidine
SMILESC/N=C(\NCCCS(=O)(=O)Cc1ccccc1)NC1CC1C
InChIInChI=1S/C16H25N3O2S/c1-13-11-15(13)19-16(17-2)18-9-6-10-22(20,21)12-14-7-4-3-5-8-14/h3-5,7-8,13,15H,6,9-12H2,1-2H3,(H2,17,18,19)
InChIKeyKABCQVXRWDRMDV-UHFFFAOYSA-N
XLogP1.56
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 51.56
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)-2-methyl-3-pentylguanidine;hydroiodide
CID 111130489
1-(3-benzylsulfonylpropyl)-3-(2-ethylbutyl)-2-methylguanidine
CID 111890633
1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methylpropyl)guanidine
CID 111181073
1-(3-benzylsulfonylpropyl)-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110975576
1-(3-benzylsulfonylpropyl)-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909372
1-(3-benzylsulfonylpropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244981
1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111417211
2-methyl-1-(2-methylcyclopropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 111963724
1-(3-anilinopropyl)-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111963344
1-(3-benzylsulfonylpropyl)-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine
CID 111358744
1-(3-benzylsulfonylpropyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111356630
1-(3-benzylsulfonylpropyl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide
CID 111311375

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methylcyclopropyl)guanidine?
The IUPAC name of 1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methylcyclopropyl)guanidine (CID 111961097) is 1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methylcyclopropyl)guanidine.
What is the SMILES notation for 1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methylcyclopropyl)guanidine?
The canonical SMILES for 1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methylcyclopropyl)guanidine is C/N=C(\NCCCS(=O)(=O)Cc1ccccc1)NC1CC1C.
What is the InChIKey of 1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methylcyclopropyl)guanidine?
The InChIKey is KABCQVXRWDRMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-13-11-15(13)19-16(17-2)18-9-6-10-22(20,21)12-14-7-4-3-5-8-14/h3-5,7-8,13,15H,6,9-12H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methylcyclopropyl)guanidine?
1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methylcyclopropyl)guanidine has a molecular weight of 323.46 g/mol, XLogP of 1.56, 7 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-methylcyclopropyl)guanidine is sourced from PubChem (CID 111961097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).