1-(2-benzylsulfanylethyl)-3-cyano-2-methylguanidine

C12H16N4S — CID 10399781

IUPAC1-(2-benzylsulfanylethyl)-3-cyano-2-methylguanidine
SMILESC/N=C(\NC#N)NCCSCc1ccccc1
InChIInChI=1S/C12H16N4S/c1-14-12(16-10-13)15-7-8-17-9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H2,14,15,16)
InChIKeyCQPTUBGNXOOYLY-UHFFFAOYSA-N
MW248.36 g/mol
LogP1.57
Rot. Bonds5

About 1-(2-benzylsulfanylethyl)-3-cyano-2-methylguanidine

1-(2-benzylsulfanylethyl)-3-cyano-2-methylguanidine (PubChem CID 10399781) has the molecular formula C12H16N4S and a molecular weight of 248.36 g/mol. Its IUPAC name is 1-(2-benzylsulfanylethyl)-3-cyano-2-methylguanidine.

Molecular Properties

Compound Name1-(2-benzylsulfanylethyl)-3-cyano-2-methylguanidine
PubChem CID10399781
Molecular FormulaC12H16N4S
Molecular Weight248.36 g/mol
Exact Mass248.11
IUPAC Name1-(2-benzylsulfanylethyl)-3-cyano-2-methylguanidine
SMILESC/N=C(\NC#N)NCCSCc1ccccc1
InChIInChI=1S/C12H16N4S/c1-14-12(16-10-13)15-7-8-17-9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H2,14,15,16)
InChIKeyCQPTUBGNXOOYLY-UHFFFAOYSA-N
XLogP1.57
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.36
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-3-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethyl]-2-methylguanidine
CID 54298466
1-cyano-2-methyl-3-[2-[(3-methyl-2-pyridinyl)methylsulfanyl]ethyl]guanidine
CID 54562880
1-cyano-2-methyl-3-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]guanidine
CID 54407518
1-[2-[(4-chloro-2-methylpyrimidin-5-yl)methylsulfanyl]ethyl]-3-cyano-2-methylguanidine
CID 54209434
1-[2-[(3-aminopyrazin-2-yl)methylsulfanyl]ethyl]-3-cyano-2-methylguanidine
CID 54309836
1-cyano-2-methyl-3-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]guanidine
CID 54242987
1-cyano-2-methyl-3-[2-[(5-methyl-1H-pyrazol-3-yl)methylsulfanyl]ethyl]guanidine
CID 54178994
1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 87207464
1-cyano-2-methyl-3-[2-(2-pyridazin-3-ylethylsulfanyl)ethyl]guanidine
CID 54453852
1-cyano-2-methyl-3-[2-[3-(6-oxo-3-phenylpyridazin-1-yl)propylsulfanyl]ethyl]guanidine
CID 13048165
1-cyano-3-[2-[[4-(hydrazinecarbonyl)-1H-imidazol-5-yl]methylsulfanyl]ethyl]-2-methylguanidine
CID 90646399
1-cyano-3-[2-[[5-[(dimethylamino)methyl]-2-benzofuran-1-yl]methylsulfanyl]ethyl]-2-methylguanidine
CID 57045289

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfanylethyl)-3-cyano-2-methylguanidine?
The IUPAC name of 1-(2-benzylsulfanylethyl)-3-cyano-2-methylguanidine (CID 10399781) is 1-(2-benzylsulfanylethyl)-3-cyano-2-methylguanidine.
What is the SMILES notation for 1-(2-benzylsulfanylethyl)-3-cyano-2-methylguanidine?
The canonical SMILES for 1-(2-benzylsulfanylethyl)-3-cyano-2-methylguanidine is C/N=C(\NC#N)NCCSCc1ccccc1.
What is the InChIKey of 1-(2-benzylsulfanylethyl)-3-cyano-2-methylguanidine?
The InChIKey is CQPTUBGNXOOYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S/c1-14-12(16-10-13)15-7-8-17-9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H2,14,15,16).
What are the key properties of 1-(2-benzylsulfanylethyl)-3-cyano-2-methylguanidine?
1-(2-benzylsulfanylethyl)-3-cyano-2-methylguanidine has a molecular weight of 248.36 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfanylethyl)-3-cyano-2-methylguanidine is sourced from PubChem (CID 10399781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).