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51481-61-9 molecular structure
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N''-cyano-N-methyl-N'-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine

ChemBase ID: 798300
Molecular Formular: C10H16N6S
Molecular Mass: 252.33924
Monoisotopic Mass: 252.11571554
SMILES and InChIs

SMILES:
N(C(=NC#N)NCCSCc1nc[nH]c1C)C
Canonical SMILES:
N#CN=C(NCCSCc1nc[nH]c1C)NC
InChI:
InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
InChIKey:
AQIXAKUUQRKLND-UHFFFAOYSA-N

Cite this record

CBID:798300 http://www.chembase.cn/molecule-798300.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N''-cyano-N-methyl-N'-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine
IUPAC Traditional name
N''-cyano-N-methyl-N'-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine
Synonyms
2-cyano-1-methyl-3-(2-(((5-methylimidazol-4-yl)methyl)thio)ethyl)guanidine
CAS Number
51481-61-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O10833 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O10833 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 7.4) -0.21932887  Log P -0.109356105 
Molar Refractivity 70.3171 cm3 Polarizability 25.88721 Å3
Polar Surface Area 88.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 13.3825 
H Acceptors H Donor
LogD (pH = 5.5) -1.023358 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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