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145231-45-4 molecular structure
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N'-[(4-chlorophenyl)methyl]{[3-(1H-imidazol-5-yl)propyl]sulfanyl}methanimidamide

ChemBase ID: 126629
Molecular Formular: C14H17ClN4S
Molecular Mass: 308.82958
Monoisotopic Mass: 308.08624524
SMILES and InChIs

SMILES:
c1cc(ccc1C/N=C(\N)/SCCCc1cnc[nH]1)Cl
Canonical SMILES:
Clc1ccc(cc1)C/N=C(/SCCCc1cnc[nH]1)\N
InChI:
InChI=1S/C14H17ClN4S/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19)
InChIKey:
UCAIEVHKDLMIFL-UHFFFAOYSA-N

Cite this record

CBID:126629 http://www.chembase.cn/molecule-126629.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N'-[(4-chlorophenyl)methyl]{[3-(1H-imidazol-5-yl)propyl]sulfanyl}methanimidamide
IUPAC Traditional name
clobenpropit
Synonyms
Clobenpropit
CAS Number
145231-45-4
PubChem SID
162220959
PubChem CID
2790
CHEMBL
14690
Chemspider ID
2688
IUPHAR ligand ID
1223
Wikipedia Title
Clobenpropit

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.614219  H Acceptors
H Donor LogD (pH = 5.5) 0.019571455 
LogD (pH = 7.4) 1.3184667  Log P 2.965203 
Molar Refractivity 85.8826 cm3 Polarizability 32.675804 Å3
Polar Surface Area 67.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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