2-methyl-1-(2-methylsulfanylethyl)-3-pentylguanidine

C10H23N3S — CID 111129165

IUPAC2-methyl-1-(2-methylsulfanylethyl)-3-pentylguanidine
SMILESCCCCCN/C(=N/C)NCCSC
InChIInChI=1S/C10H23N3S/c1-4-5-6-7-12-10(11-2)13-8-9-14-3/h4-9H2,1-3H3,(H2,11,12,13)
InChIKeyAVIPOCZILVKXCI-UHFFFAOYSA-N
MW217.38 g/mol
LogP1.70
Rot. Bonds7

About 2-methyl-1-(2-methylsulfanylethyl)-3-pentylguanidine

2-methyl-1-(2-methylsulfanylethyl)-3-pentylguanidine (PubChem CID 111129165) has the molecular formula C10H23N3S and a molecular weight of 217.38 g/mol. Its IUPAC name is 2-methyl-1-(2-methylsulfanylethyl)-3-pentylguanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methylsulfanylethyl)-3-pentylguanidine
PubChem CID111129165
Molecular FormulaC10H23N3S
Molecular Weight217.38 g/mol
Exact Mass217.16
IUPAC Name2-methyl-1-(2-methylsulfanylethyl)-3-pentylguanidine
SMILESCCCCCN/C(=N/C)NCCSC
InChIInChI=1S/C10H23N3S/c1-4-5-6-7-12-10(11-2)13-8-9-14-3/h4-9H2,1-3H3,(H2,11,12,13)
InChIKeyAVIPOCZILVKXCI-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

1-butyl-2-methyl-3-(3-methylsulfanylpropyl)guanidine
CID 111767355
2-methyl-1-(4-methylpentyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345700
2-methyl-1-(4-methylsulfanylbutyl)-3-octan-2-ylguanidine
CID 111793759
1-(2-ethylhexyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111127810
2-methyl-1-(2-methylsulfanylethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111343695
1-(2-ethylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111778685
2-methyl-1-(3-methylbutyl)-3-(4-methylsulfanylbutyl)guanidine
CID 111626506
1-[3-(methanesulfonamido)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111628178
1-[4-(diethylamino)butyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627203
3-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111345278
1,2-dimethyl-3-(3-methylsulfanylpropyl)guanidine
CID 102135691
1-[2-(4-butoxyphenyl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111344883

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylsulfanylethyl)-3-pentylguanidine?
The IUPAC name of 2-methyl-1-(2-methylsulfanylethyl)-3-pentylguanidine (CID 111129165) is 2-methyl-1-(2-methylsulfanylethyl)-3-pentylguanidine.
What is the SMILES notation for 2-methyl-1-(2-methylsulfanylethyl)-3-pentylguanidine?
The canonical SMILES for 2-methyl-1-(2-methylsulfanylethyl)-3-pentylguanidine is CCCCCN/C(=N/C)NCCSC.
What is the InChIKey of 2-methyl-1-(2-methylsulfanylethyl)-3-pentylguanidine?
The InChIKey is AVIPOCZILVKXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23N3S/c1-4-5-6-7-12-10(11-2)13-8-9-14-3/h4-9H2,1-3H3,(H2,11,12,13).
What are the key properties of 2-methyl-1-(2-methylsulfanylethyl)-3-pentylguanidine?
2-methyl-1-(2-methylsulfanylethyl)-3-pentylguanidine 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 2-methyl-1-(2-methylsulfanylethyl)-3-pentylguanidine is sourced from PubChem (CID 111129165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).