1-cyano-3-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]-2-methylguanidine

C9H14N6S — CID 54183770

IUPAC1-cyano-3-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NC#N)NCCSCc1cnc[nH]1
InChIInChI=1S/C9H14N6S/c1-11-9(14-6-10)13-2-3-16-5-8-4-12-7-15-8/h4,7H,2-3,5H2,1H3,(H,12,15)(H2,11,13,14)
InChIKeyPDRYZBRJTTWOME-UHFFFAOYSA-N
MW238.32 g/mol
LogP0.29
Rot. Bonds5

About 1-cyano-3-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]-2-methylguanidine

1-cyano-3-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]-2-methylguanidine (PubChem CID 54183770) has the molecular formula C9H14N6S and a molecular weight of 238.32 g/mol. Its IUPAC name is 1-cyano-3-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-cyano-3-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]-2-methylguanidine
PubChem CID54183770
Molecular FormulaC9H14N6S
Molecular Weight238.32 g/mol
Exact Mass238.10
IUPAC Name1-cyano-3-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NC#N)NCCSCc1cnc[nH]1
InChIInChI=1S/C9H14N6S/c1-11-9(14-6-10)13-2-3-16-5-8-4-12-7-15-8/h4,7H,2-3,5H2,1H3,(H,12,15)(H2,11,13,14)
InChIKeyPDRYZBRJTTWOME-UHFFFAOYSA-N
XLogP0.29
TPSA88.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.32
LogP ≤ 50.29
H-Bond Donors ≤ 53
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-cyano-3-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-cyano-3-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]-2-methylguanidine (CID 54183770) is 1-cyano-3-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-cyano-3-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-cyano-3-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]-2-methylguanidine is C/N=C(\NC#N)NCCSCc1cnc[nH]1.
What is the InChIKey of 1-cyano-3-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]-2-methylguanidine?
The InChIKey is PDRYZBRJTTWOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N6S/c1-11-9(14-6-10)13-2-3-16-5-8-4-12-7-15-8/h4,7H,2-3,5H2,1H3,(H,12,15)(H2,11,13,14).
What are the key properties of 1-cyano-3-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]-2-methylguanidine?
1-cyano-3-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]-2-methylguanidine has a molecular weight of 238.32 g/mol, XLogP of 0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 54183770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).