1-(2-aminoethyl)-3-cyano-1-methyl-2-(3-methylsulfanylpropyl)guanidine

C9H19N5S — CID 167267494

IUPAC1-(2-aminoethyl)-3-cyano-1-methyl-2-(3-methylsulfanylpropyl)guanidine
SMILESCSCCC/N=C(/NC#N)N(C)CCN
InChIInChI=1S/C9H19N5S/c1-14(6-4-10)9(13-8-11)12-5-3-7-15-2/h3-7,10H2,1-2H3,(H,12,13)
InChIKeyNVIBNVHHOHRXKK-UHFFFAOYSA-N
MW229.35 g/mol
LogP0.06
Rot. Bonds6

About 1-(2-aminoethyl)-3-cyano-1-methyl-2-(3-methylsulfanylpropyl)guanidine

1-(2-aminoethyl)-3-cyano-1-methyl-2-(3-methylsulfanylpropyl)guanidine (PubChem CID 167267494) has the molecular formula C9H19N5S and a molecular weight of 229.35 g/mol. Its IUPAC name is 1-(2-aminoethyl)-3-cyano-1-methyl-2-(3-methylsulfanylpropyl)guanidine.

Molecular Properties

Compound Name1-(2-aminoethyl)-3-cyano-1-methyl-2-(3-methylsulfanylpropyl)guanidine
PubChem CID167267494
Molecular FormulaC9H19N5S
Molecular Weight229.35 g/mol
Exact Mass229.14
IUPAC Name1-(2-aminoethyl)-3-cyano-1-methyl-2-(3-methylsulfanylpropyl)guanidine
SMILESCSCCC/N=C(/NC#N)N(C)CCN
InChIInChI=1S/C9H19N5S/c1-14(6-4-10)9(13-8-11)12-5-3-7-15-2/h3-7,10H2,1-2H3,(H,12,13)
InChIKeyNVIBNVHHOHRXKK-UHFFFAOYSA-N
XLogP0.06
TPSA77.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.35
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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 1-(2-aminoethyl)-3-cyano-1-methyl-2-(3-methylsulfanylpropyl)guanidine?
The IUPAC name of 1-(2-aminoethyl)-3-cyano-1-methyl-2-(3-methylsulfanylpropyl)guanidine (CID 167267494) is 1-(2-aminoethyl)-3-cyano-1-methyl-2-(3-methylsulfanylpropyl)guanidine.
What is the SMILES notation for 1-(2-aminoethyl)-3-cyano-1-methyl-2-(3-methylsulfanylpropyl)guanidine?
The canonical SMILES for 1-(2-aminoethyl)-3-cyano-1-methyl-2-(3-methylsulfanylpropyl)guanidine is CSCCC/N=C(/NC#N)N(C)CCN.
What is the InChIKey of 1-(2-aminoethyl)-3-cyano-1-methyl-2-(3-methylsulfanylpropyl)guanidine?
The InChIKey is NVIBNVHHOHRXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N5S/c1-14(6-4-10)9(13-8-11)12-5-3-7-15-2/h3-7,10H2,1-2H3,(H,12,13).
What are the key properties of 1-(2-aminoethyl)-3-cyano-1-methyl-2-(3-methylsulfanylpropyl)guanidine?
1-(2-aminoethyl)-3-cyano-1-methyl-2-(3-methylsulfanylpropyl)guanidine has a molecular weight of 229.35 g/mol, XLogP of 0.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-3-cyano-1-methyl-2-(3-methylsulfanylpropyl)guanidine is sourced from PubChem (CID 167267494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).