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544-47-8 molecular structure
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{[(4-chlorophenyl)methyl]sulfanyl}methanimidamide hydrochloride

ChemBase ID: 136975
Molecular Formular: C8H10Cl2N2S
Molecular Mass: 237.1494
Monoisotopic Mass: 235.99417469
SMILES and InChIs

SMILES:
c1cc(ccc1CSC(=N)N)Cl.Cl
Canonical SMILES:
NC(=N)SCc1ccc(cc1)Cl.Cl
InChI:
InChI=1S/C8H9ClN2S.ClH/c9-7-3-1-6(2-4-7)5-12-8(10)11;/h1-4H,5H2,(H3,10,11);1H
InChIKey:
QAVHMIYSTFZJAU-UHFFFAOYSA-N

Cite this record

CBID:136975 http://www.chembase.cn/molecule-136975.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[(4-chlorophenyl)methyl]sulfanyl}methanimidamide hydrochloride
IUPAC Traditional name
[(4-chlorophenyl)methyl]sulfanylmethanimidamide hydrochloride
Synonyms
S-(4-Chlorobenzyl)isothiouronium chloride
2-(4-Chlorobenzyl)-2-thiopseudourea hydrochloride
S-(4-Chlorobenzyl)thiuronium chloride
2-(4-氯苄基)-2-异硫脲 盐酸盐
S-(4-氯苄基)氯化异硫脲
CAS Number
544-47-8
EC Number
208-871-0
MDL Number
MFCD00012584
Merck Index
142128
PubChem SID
162231242
PubChem CID
68342

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 68342 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.223776  LogD (pH = 7.4) 0.29803118 
Log P 2.6382003  Molar Refractivity 64.4459 cm3
Polarizability 20.821358 Å3 Polar Surface Area 49.87 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
202-206°C expand Show data source
RTECS
UM0950000 expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
expand Show data source
Purity
≥99% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C8H10Cl2N2S expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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