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

C9H14N6S — CID 100961380

IUPAC1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)sulfanyl]ethyl]guanidine
SMILESC/N=C(\NC#N)NCCSc1nc[nH]c1C
InChIInChI=1S/C9H14N6S/c1-7-8(15-6-14-7)16-4-3-12-9(11-2)13-5-10/h6H,3-4H2,1-2H3,(H,14,15)(H2,11,12,13)
InChIKeyYZWXZIBPYYGPNG-UHFFFAOYSA-N
MW238.32 g/mol
LogP0.46
Rot. Bonds4

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

1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)sulfanyl]ethyl]guanidine (PubChem CID 100961380) has the molecular formula C9H14N6S and a molecular weight of 238.32 g/mol. Its IUPAC name is 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)sulfanyl]ethyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)sulfanyl]ethyl]guanidine
PubChem CID100961380
Molecular FormulaC9H14N6S
Molecular Weight238.32 g/mol
Exact Mass238.10
IUPAC Name1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)sulfanyl]ethyl]guanidine
SMILESC/N=C(\NC#N)NCCSc1nc[nH]c1C
InChIInChI=1S/C9H14N6S/c1-7-8(15-6-14-7)16-4-3-12-9(11-2)13-5-10/h6H,3-4H2,1-2H3,(H,14,15)(H2,11,12,13)
InChIKeyYZWXZIBPYYGPNG-UHFFFAOYSA-N
XLogP0.46
TPSA88.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.32
LogP ≤ 50.46
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-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)sulfanyl]ethyl]guanidine?
The IUPAC name of 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)sulfanyl]ethyl]guanidine (CID 100961380) is 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)sulfanyl]ethyl]guanidine.
What is the SMILES notation for 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)sulfanyl]ethyl]guanidine?
The canonical SMILES for 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)sulfanyl]ethyl]guanidine is C/N=C(\NC#N)NCCSc1nc[nH]c1C.
What is the InChIKey of 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)sulfanyl]ethyl]guanidine?
The InChIKey is YZWXZIBPYYGPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N6S/c1-7-8(15-6-14-7)16-4-3-12-9(11-2)13-5-10/h6H,3-4H2,1-2H3,(H,14,15)(H2,11,12,13).
What are the key properties of 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)sulfanyl]ethyl]guanidine?
1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)sulfanyl]ethyl]guanidine has a molecular weight of 238.32 g/mol, XLogP of 0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)sulfanyl]ethyl]guanidine is sourced from PubChem (CID 100961380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).