1-butyl-2-methyl-3-(3-methylsulfanylpropyl)guanidine

C10H23N3S — CID 111767355

IUPAC1-butyl-2-methyl-3-(3-methylsulfanylpropyl)guanidine
SMILESCCCCN/C(=N\C)NCCCSC
InChIInChI=1S/C10H23N3S/c1-4-5-7-12-10(11-2)13-8-6-9-14-3/h4-9H2,1-3H3,(H2,11,12,13)
InChIKeyKZQCPZYCXFECSI-UHFFFAOYSA-N
MW217.38 g/mol
LogP1.70
Rot. Bonds7

About 1-butyl-2-methyl-3-(3-methylsulfanylpropyl)guanidine

1-butyl-2-methyl-3-(3-methylsulfanylpropyl)guanidine (PubChem CID 111767355) has the molecular formula C10H23N3S and a molecular weight of 217.38 g/mol. Its IUPAC name is 1-butyl-2-methyl-3-(3-methylsulfanylpropyl)guanidine.

Molecular Properties

Compound Name1-butyl-2-methyl-3-(3-methylsulfanylpropyl)guanidine
PubChem CID111767355
Molecular FormulaC10H23N3S
Molecular Weight217.38 g/mol
Exact Mass217.16
IUPAC Name1-butyl-2-methyl-3-(3-methylsulfanylpropyl)guanidine
SMILESCCCCN/C(=N\C)NCCCSC
InChIInChI=1S/C10H23N3S/c1-4-5-7-12-10(11-2)13-8-6-9-14-3/h4-9H2,1-3H3,(H2,11,12,13)
InChIKeyKZQCPZYCXFECSI-UHFFFAOYSA-N
XLogP1.70
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.38
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-methyl-1-(2-methylsulfanylethyl)-3-pentylguanidine
CID 111129165
1,2-dimethyl-3-(3-methylsulfanylpropyl)guanidine
CID 102135691
1-(3-ethoxypropyl)-2-methyl-3-(3-methylsulfanylpropyl)guanidine
CID 111769721
1-amino-2-methyl-3-(3-methylsulfanylpropyl)guanidine
CID 104882256
2-methyl-1-(2-methylpropyl)-3-(3-methylsulfanylpropyl)guanidine
CID 111768551
2-methyl-1-(3-methylbutyl)-3-(4-methylsulfanylbutyl)guanidine
CID 111626506
2-methyl-1-(4-methylsulfanylbutyl)-3-octan-2-ylguanidine
CID 111793759
1-[4-(diethylamino)butyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627203
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine
CID 111784975
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111787228
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111627184
1-(2-methoxyethyl)-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626781

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-methyl-3-(3-methylsulfanylpropyl)guanidine?
The IUPAC name of 1-butyl-2-methyl-3-(3-methylsulfanylpropyl)guanidine (CID 111767355) is 1-butyl-2-methyl-3-(3-methylsulfanylpropyl)guanidine.
What is the SMILES notation for 1-butyl-2-methyl-3-(3-methylsulfanylpropyl)guanidine?
The canonical SMILES for 1-butyl-2-methyl-3-(3-methylsulfanylpropyl)guanidine is CCCCN/C(=N\C)NCCCSC.
What is the InChIKey of 1-butyl-2-methyl-3-(3-methylsulfanylpropyl)guanidine?
The InChIKey is KZQCPZYCXFECSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23N3S/c1-4-5-7-12-10(11-2)13-8-6-9-14-3/h4-9H2,1-3H3,(H2,11,12,13).
What are the key properties of 1-butyl-2-methyl-3-(3-methylsulfanylpropyl)guanidine?
1-butyl-2-methyl-3-(3-methylsulfanylpropyl)guanidine has a molecular weight of 217.38 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-methyl-3-(3-methylsulfanylpropyl)guanidine is sourced from PubChem (CID 111767355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).