2-cyano-1-methyl-1-(2-pentylsulfanylethyl)guanidine

C10H20N4S — CID 88720064

IUPAC2-cyano-1-methyl-1-(2-pentylsulfanylethyl)guanidine
SMILESCCCCCSCCN(C)/C(N)=N/C#N
InChIInChI=1S/C10H20N4S/c1-3-4-5-7-15-8-6-14(2)10(12)13-9-11/h3-8H2,1-2H3,(H2,12,13)
InChIKeyXTFGRELFRJUHKP-UHFFFAOYSA-N
MW228.36 g/mol
LogP1.64
Rot. Bonds7

About 2-cyano-1-methyl-1-(2-pentylsulfanylethyl)guanidine

2-cyano-1-methyl-1-(2-pentylsulfanylethyl)guanidine (PubChem CID 88720064) has the molecular formula C10H20N4S and a molecular weight of 228.36 g/mol. Its IUPAC name is 2-cyano-1-methyl-1-(2-pentylsulfanylethyl)guanidine.

Molecular Properties

Compound Name2-cyano-1-methyl-1-(2-pentylsulfanylethyl)guanidine
PubChem CID88720064
Molecular FormulaC10H20N4S
Molecular Weight228.36 g/mol
Exact Mass228.14
IUPAC Name2-cyano-1-methyl-1-(2-pentylsulfanylethyl)guanidine
SMILESCCCCCSCCN(C)/C(N)=N/C#N
InChIInChI=1S/C10H20N4S/c1-3-4-5-7-15-8-6-14(2)10(12)13-9-11/h3-8H2,1-2H3,(H2,12,13)
InChIKeyXTFGRELFRJUHKP-UHFFFAOYSA-N
XLogP1.64
TPSA65.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-1-methyl-1-(2-pentylsulfanylethyl)guanidine?
The IUPAC name of 2-cyano-1-methyl-1-(2-pentylsulfanylethyl)guanidine (CID 88720064) is 2-cyano-1-methyl-1-(2-pentylsulfanylethyl)guanidine.
What is the SMILES notation for 2-cyano-1-methyl-1-(2-pentylsulfanylethyl)guanidine?
The canonical SMILES for 2-cyano-1-methyl-1-(2-pentylsulfanylethyl)guanidine is CCCCCSCCN(C)/C(N)=N/C#N.
What is the InChIKey of 2-cyano-1-methyl-1-(2-pentylsulfanylethyl)guanidine?
The InChIKey is XTFGRELFRJUHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4S/c1-3-4-5-7-15-8-6-14(2)10(12)13-9-11/h3-8H2,1-2H3,(H2,12,13).
What are the key properties of 2-cyano-1-methyl-1-(2-pentylsulfanylethyl)guanidine?
2-cyano-1-methyl-1-(2-pentylsulfanylethyl)guanidine has a molecular weight of 228.36 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-1-methyl-1-(2-pentylsulfanylethyl)guanidine is sourced from PubChem (CID 88720064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).