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

C5H10N4S — CID 23455007

IUPAC2-cyano-1-methyl-1-(2-sulfanylethyl)guanidine
SMILESCN(CCS)/C(N)=N/C#N
InChIInChI=1S/C5H10N4S/c1-9(2-3-10)5(7)8-4-6/h10H,2-3H2,1H3,(H2,7,8)
InChIKeyAZGNFIUHXWRRAE-UHFFFAOYSA-N
MW158.23 g/mol
LogP-0.36
Rot. Bonds2

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

2-cyano-1-methyl-1-(2-sulfanylethyl)guanidine (PubChem CID 23455007) has the molecular formula C5H10N4S and a molecular weight of 158.23 g/mol. Its IUPAC name is 2-cyano-1-methyl-1-(2-sulfanylethyl)guanidine.

Molecular Properties

Compound Name2-cyano-1-methyl-1-(2-sulfanylethyl)guanidine
PubChem CID23455007
Molecular FormulaC5H10N4S
Molecular Weight158.23 g/mol
Exact Mass158.06
IUPAC Name2-cyano-1-methyl-1-(2-sulfanylethyl)guanidine
SMILESCN(CCS)/C(N)=N/C#N
InChIInChI=1S/C5H10N4S/c1-9(2-3-10)5(7)8-4-6/h10H,2-3H2,1H3,(H2,7,8)
InChIKeyAZGNFIUHXWRRAE-UHFFFAOYSA-N
XLogP-0.36
TPSA65.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.23
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-1-methyl-1-(2-sulfanylethyl)guanidine?
The IUPAC name of 2-cyano-1-methyl-1-(2-sulfanylethyl)guanidine (CID 23455007) is 2-cyano-1-methyl-1-(2-sulfanylethyl)guanidine.
What is the SMILES notation for 2-cyano-1-methyl-1-(2-sulfanylethyl)guanidine?
The canonical SMILES for 2-cyano-1-methyl-1-(2-sulfanylethyl)guanidine is CN(CCS)/C(N)=N/C#N.
What is the InChIKey of 2-cyano-1-methyl-1-(2-sulfanylethyl)guanidine?
The InChIKey is AZGNFIUHXWRRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N4S/c1-9(2-3-10)5(7)8-4-6/h10H,2-3H2,1H3,(H2,7,8).
What are the key properties of 2-cyano-1-methyl-1-(2-sulfanylethyl)guanidine?
2-cyano-1-methyl-1-(2-sulfanylethyl)guanidine has a molecular weight of 158.23 g/mol, XLogP of -0.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-1-methyl-1-(2-sulfanylethyl)guanidine is sourced from PubChem (CID 23455007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).