1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine

C13H27N3OS — CID 111786797

IUPAC1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine
SMILESC/N=C(/NCCCOCC1CC1)NCCCSC
InChIInChI=1S/C13H27N3OS/c1-14-13(16-8-4-10-18-2)15-7-3-9-17-11-12-5-6-12/h12H,3-11H2,1-2H3,(H2,14,15,16)
InChIKeyOAPDMCYXUDLYJU-UHFFFAOYSA-N
MW273.45 g/mol
LogP1.72
Rot. Bonds10

About 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine

1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine (PubChem CID 111786797) has the molecular formula C13H27N3OS and a molecular weight of 273.45 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine
PubChem CID111786797
Molecular FormulaC13H27N3OS
Molecular Weight273.45 g/mol
Exact Mass273.19
IUPAC Name1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine
SMILESC/N=C(/NCCCOCC1CC1)NCCCSC
InChIInChI=1S/C13H27N3OS/c1-14-13(16-8-4-10-18-2)15-7-3-9-17-11-12-5-6-12/h12H,3-11H2,1-2H3,(H2,14,15,16)
InChIKeyOAPDMCYXUDLYJU-UHFFFAOYSA-N
XLogP1.72
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.45
LogP ≤ 51.72
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-(cyclopropylmethoxy)propyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111391352
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-methylguanidine
CID 84584168
1-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 111151016
1-(3-ethoxypropyl)-2-methyl-3-(3-methylsulfanylpropyl)guanidine
CID 111769721
1-[2-(cyclopropylmethoxy)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111763261
2-methyl-1-(3-methylsulfanylpropyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111787332
1-(cyclopropylmethyl)-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626099
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002553
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111787228
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine
CID 111392715
1-[2-(cyclopropylmethoxy)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111768537
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine
CID 111392187

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine?
The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine (CID 111786797) is 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine is C/N=C(/NCCCOCC1CC1)NCCCSC.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine?
The InChIKey is OAPDMCYXUDLYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3OS/c1-14-13(16-8-4-10-18-2)15-7-3-9-17-11-12-5-6-12/h12H,3-11H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine?
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine has a molecular weight of 273.45 g/mol, XLogP of 1.72, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine is sourced from PubChem (CID 111786797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).