1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfonyl]ethyl]guanidine

C10H16N6O2S — CID 12783961

IUPAC1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfonyl]ethyl]guanidine
SMILESC/N=C(\NC#N)NCCS(=O)(=O)Cc1nc[nH]c1C
InChIInChI=1S/C10H16N6O2S/c1-8-9(16-7-15-8)5-19(17,18)4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
InChIKeyPVXAZXWECLHBRJ-UHFFFAOYSA-N
MW284.35 g/mol
LogP-0.72
Rot. Bonds5

About 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfonyl]ethyl]guanidine

1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfonyl]ethyl]guanidine (PubChem CID 12783961) has the molecular formula C10H16N6O2S and a molecular weight of 284.35 g/mol. Its IUPAC name is 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfonyl]ethyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfonyl]ethyl]guanidine
PubChem CID12783961
Molecular FormulaC10H16N6O2S
Molecular Weight284.35 g/mol
Exact Mass284.11
IUPAC Name1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfonyl]ethyl]guanidine
SMILESC/N=C(\NC#N)NCCS(=O)(=O)Cc1nc[nH]c1C
InChIInChI=1S/C10H16N6O2S/c1-8-9(16-7-15-8)5-19(17,18)4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
InChIKeyPVXAZXWECLHBRJ-UHFFFAOYSA-N
XLogP-0.72
TPSA123.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', '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-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfonyl]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-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfonyl]ethyl]guanidine?
The IUPAC name of 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfonyl]ethyl]guanidine (CID 12783961) is 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfonyl]ethyl]guanidine.
What is the SMILES notation for 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfonyl]ethyl]guanidine?
The canonical SMILES for 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfonyl]ethyl]guanidine is C/N=C(\NC#N)NCCS(=O)(=O)Cc1nc[nH]c1C.
What is the InChIKey of 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfonyl]ethyl]guanidine?
The InChIKey is PVXAZXWECLHBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N6O2S/c1-8-9(16-7-15-8)5-19(17,18)4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14).
What are the key properties of 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfonyl]ethyl]guanidine?
1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfonyl]ethyl]guanidine has a molecular weight of 284.35 g/mol, XLogP of -0.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfonyl]ethyl]guanidine is sourced from PubChem (CID 12783961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).