1-cyano-3-ethyl-2-[2-(1H-pyrazol-5-ylmethylsulfanyl)ethyl]guanidine

C10H16N6S — CID 54224733

IUPAC1-cyano-3-ethyl-2-[2-(1H-pyrazol-5-ylmethylsulfanyl)ethyl]guanidine
SMILESCCN/C(=N/CCSCc1ccn[nH]1)NC#N
InChIInChI=1S/C10H16N6S/c1-2-12-10(14-8-11)13-5-6-17-7-9-3-4-15-16-9/h3-4H,2,5-7H2,1H3,(H,15,16)(H2,12,13,14)
InChIKeyQFBDQNYRSYJANH-UHFFFAOYSA-N
MW252.35 g/mol
LogP0.68
Rot. Bonds6

About 1-cyano-3-ethyl-2-[2-(1H-pyrazol-5-ylmethylsulfanyl)ethyl]guanidine

1-cyano-3-ethyl-2-[2-(1H-pyrazol-5-ylmethylsulfanyl)ethyl]guanidine (PubChem CID 54224733) has the molecular formula C10H16N6S and a molecular weight of 252.35 g/mol. Its IUPAC name is 1-cyano-3-ethyl-2-[2-(1H-pyrazol-5-ylmethylsulfanyl)ethyl]guanidine.

Molecular Properties

Compound Name1-cyano-3-ethyl-2-[2-(1H-pyrazol-5-ylmethylsulfanyl)ethyl]guanidine
PubChem CID54224733
Molecular FormulaC10H16N6S
Molecular Weight252.35 g/mol
Exact Mass252.12
IUPAC Name1-cyano-3-ethyl-2-[2-(1H-pyrazol-5-ylmethylsulfanyl)ethyl]guanidine
SMILESCCN/C(=N/CCSCc1ccn[nH]1)NC#N
InChIInChI=1S/C10H16N6S/c1-2-12-10(14-8-11)13-5-6-17-7-9-3-4-15-16-9/h3-4H,2,5-7H2,1H3,(H,15,16)(H2,12,13,14)
InChIKeyQFBDQNYRSYJANH-UHFFFAOYSA-N
XLogP0.68
TPSA88.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 50.68
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'}

Analyze 1-cyano-3-ethyl-2-[2-(1H-pyrazol-5-ylmethylsulfanyl)ethyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-ethyl-2-[2-(1H-pyrazol-5-ylmethylsulfanyl)ethyl]guanidine?
The IUPAC name of 1-cyano-3-ethyl-2-[2-(1H-pyrazol-5-ylmethylsulfanyl)ethyl]guanidine (CID 54224733) is 1-cyano-3-ethyl-2-[2-(1H-pyrazol-5-ylmethylsulfanyl)ethyl]guanidine.
What is the SMILES notation for 1-cyano-3-ethyl-2-[2-(1H-pyrazol-5-ylmethylsulfanyl)ethyl]guanidine?
The canonical SMILES for 1-cyano-3-ethyl-2-[2-(1H-pyrazol-5-ylmethylsulfanyl)ethyl]guanidine is CCN/C(=N/CCSCc1ccn[nH]1)NC#N.
What is the InChIKey of 1-cyano-3-ethyl-2-[2-(1H-pyrazol-5-ylmethylsulfanyl)ethyl]guanidine?
The InChIKey is QFBDQNYRSYJANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N6S/c1-2-12-10(14-8-11)13-5-6-17-7-9-3-4-15-16-9/h3-4H,2,5-7H2,1H3,(H,15,16)(H2,12,13,14).
What are the key properties of 1-cyano-3-ethyl-2-[2-(1H-pyrazol-5-ylmethylsulfanyl)ethyl]guanidine?
1-cyano-3-ethyl-2-[2-(1H-pyrazol-5-ylmethylsulfanyl)ethyl]guanidine has a molecular weight of 252.35 g/mol, XLogP of 0.68, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-ethyl-2-[2-(1H-pyrazol-5-ylmethylsulfanyl)ethyl]guanidine is sourced from PubChem (CID 54224733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).