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

C11H18N6S — CID 110182561

IUPAC1-cyano-2-methyl-3-[2-[2-(5-methyl-1H-imidazol-4-yl)ethylsulfanyl]ethyl]guanidine
SMILESC/N=C(\NC#N)NCCSCCc1nc[nH]c1C
InChIInChI=1S/C11H18N6S/c1-9-10(17-8-16-9)3-5-18-6-4-14-11(13-2)15-7-12/h8H,3-6H2,1-2H3,(H,16,17)(H2,13,14,15)
InChIKeyUXWJIAAHDILNST-UHFFFAOYSA-N
MW266.37 g/mol
LogP0.64
Rot. Bonds6

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

1-cyano-2-methyl-3-[2-[2-(5-methyl-1H-imidazol-4-yl)ethylsulfanyl]ethyl]guanidine (PubChem CID 110182561) has the molecular formula C11H18N6S and a molecular weight of 266.37 g/mol. Its IUPAC name is 1-cyano-2-methyl-3-[2-[2-(5-methyl-1H-imidazol-4-yl)ethylsulfanyl]ethyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-methyl-3-[2-[2-(5-methyl-1H-imidazol-4-yl)ethylsulfanyl]ethyl]guanidine
PubChem CID110182561
Molecular FormulaC11H18N6S
Molecular Weight266.37 g/mol
Exact Mass266.13
IUPAC Name1-cyano-2-methyl-3-[2-[2-(5-methyl-1H-imidazol-4-yl)ethylsulfanyl]ethyl]guanidine
SMILESC/N=C(\NC#N)NCCSCCc1nc[nH]c1C
InChIInChI=1S/C11H18N6S/c1-9-10(17-8-16-9)3-5-18-6-4-14-11(13-2)15-7-12/h8H,3-6H2,1-2H3,(H,16,17)(H2,13,14,15)
InChIKeyUXWJIAAHDILNST-UHFFFAOYSA-N
XLogP0.64
TPSA88.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 50.64
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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Related Compounds

1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 87207464
1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)sulfanyl]ethyl]guanidine
CID 100961380
1-cyano-2-(2-hydroxyethyl)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 54094238
1-cyano-3-[2-[[N-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 110182409
1-cyano-2-[2-(2-hydroxyethylamino)ethyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 110182484
1-cyano-2-methyl-3-[2-(2-pyridazin-3-ylethylsulfanyl)ethyl]guanidine
CID 54453852
1-cyano-3-[2-[[4-(hydrazinecarbonyl)-1H-imidazol-5-yl]methylsulfanyl]ethyl]-2-methylguanidine
CID 90646399
1-cyano-2-methyl-3-[2-[(5-methyl-1H-pyrazol-3-yl)methylsulfanyl]ethyl]guanidine
CID 54178994
1-cyano-2-methyl-3-[2-[(3-methyl-2-pyridinyl)methylsulfanyl]ethyl]guanidine
CID 54562880
1-cyano-2-[(E)-3-(furan-2-yl)prop-2-enyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 88712545
1-cyano-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(3-pyrimidin-5-ylprop-2-enyl)guanidine
CID 54113117
1-[2-[(3-aminopyrazin-2-yl)methylsulfanyl]ethyl]-3-cyano-2-methylguanidine
CID 54309836

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-methyl-3-[2-[2-(5-methyl-1H-imidazol-4-yl)ethylsulfanyl]ethyl]guanidine?
The IUPAC name of 1-cyano-2-methyl-3-[2-[2-(5-methyl-1H-imidazol-4-yl)ethylsulfanyl]ethyl]guanidine (CID 110182561) is 1-cyano-2-methyl-3-[2-[2-(5-methyl-1H-imidazol-4-yl)ethylsulfanyl]ethyl]guanidine.
What is the SMILES notation for 1-cyano-2-methyl-3-[2-[2-(5-methyl-1H-imidazol-4-yl)ethylsulfanyl]ethyl]guanidine?
The canonical SMILES for 1-cyano-2-methyl-3-[2-[2-(5-methyl-1H-imidazol-4-yl)ethylsulfanyl]ethyl]guanidine is C/N=C(\NC#N)NCCSCCc1nc[nH]c1C.
What is the InChIKey of 1-cyano-2-methyl-3-[2-[2-(5-methyl-1H-imidazol-4-yl)ethylsulfanyl]ethyl]guanidine?
The InChIKey is UXWJIAAHDILNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6S/c1-9-10(17-8-16-9)3-5-18-6-4-14-11(13-2)15-7-12/h8H,3-6H2,1-2H3,(H,16,17)(H2,13,14,15).
What are the key properties of 1-cyano-2-methyl-3-[2-[2-(5-methyl-1H-imidazol-4-yl)ethylsulfanyl]ethyl]guanidine?
1-cyano-2-methyl-3-[2-[2-(5-methyl-1H-imidazol-4-yl)ethylsulfanyl]ethyl]guanidine has a molecular weight of 266.37 g/mol, XLogP of 0.64, 6 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-[2-(5-methyl-1H-imidazol-4-yl)ethylsulfanyl]ethyl]guanidine is sourced from PubChem (CID 110182561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).