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2-(2,4-dioxoimidazolidin-1-yl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}acetamide

ChemBase ID: 470363
Molecular Formular: C9H13N7O3S
Molecular Mass: 299.30962
Monoisotopic Mass: 299.08005831
SMILES and InChIs

SMILES:
C1(=O)NC(=O)CN1CC(=O)NCCSc1n(nnn1)C
Canonical SMILES:
O=C(CN1CC(=O)NC1=O)NCCSc1nnnn1C
InChI:
InChI=1S/C9H13N7O3S/c1-15-9(12-13-14-15)20-3-2-10-6(17)4-16-5-7(18)11-8(16)19/h2-5H2,1H3,(H,10,17)(H,11,18,19)
InChIKey:
RJKMTYGEXKUHTQ-UHFFFAOYSA-N

Cite this record

CBID:470363 http://www.chembase.cn/molecule-470363.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,4-dioxoimidazolidin-1-yl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}acetamide
IUPAC Traditional name
2-(2,4-dioxoimidazolidin-1-yl)-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}acetamide
Synonyms
2-(2,4-dioxoimidazolidin-1-yl)-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}acetamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 33943321 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 9.617754  H Acceptors
H Donor LogD (pH = 5.5) -2.0978918 
LogD (pH = 7.4) -2.1004517  Log P -2.0978591 
Molar Refractivity 82.7473 cm3 Polarizability 26.315823 Å3
Polar Surface Area 122.11 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -1.95  LOG S -1.03 
Polar Surface Area 122.11 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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