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163490-78-6 molecular structure
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N-[4-(trifluoromethyl)phenyl](ethylsulfanyl)methanimidamide hydrochloride

ChemBase ID: 131292
Molecular Formular: C10H12ClF3N2S
Molecular Mass: 284.7288896
Monoisotopic Mass: 284.03618173
SMILES and InChIs

SMILES:
CCSC(=N)Nc1ccc(cc1)C(F)(F)F.Cl
Canonical SMILES:
CCSC(=N)Nc1ccc(cc1)C(F)(F)F.Cl
InChI:
InChI=1S/C10H11F3N2S.ClH/c1-2-16-9(14)15-8-5-3-7(4-6-8)10(11,12)13;/h3-6H,2H2,1H3,(H2,14,15);1H
InChIKey:
UVJQIYZYQQKIAC-UHFFFAOYSA-N

Cite this record

CBID:131292 http://www.chembase.cn/molecule-131292.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[4-(trifluoromethyl)phenyl](ethylsulfanyl)methanimidamide hydrochloride
IUPAC Traditional name
N-[4-(trifluoromethyl)phenyl]ethylsulfanylmethanimidamide hydrochloride
Synonyms
S-Ethyl-N-[4-(trifluoromethyl)phenyl]isothiourea
TFPI hydrochloride
ETPI HCl
S-Ethyl N-[4-Triflurormethyl)phenyl]isothio Urea, Hydrochloride
CAS Number
163490-78-6
MDL Number
MFCD01320531
PubChem SID
162225570
PubChem CID
2733516

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2733516 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7981482  LogD (pH = 7.4) 3.3202772 
Log P 3.728417  Molar Refractivity 72.0838 cm3
Polarizability 21.89673 Å3 Polar Surface Area 35.88 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
126-127°C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Gene Information
human ... NOS1(4842), NOS2(4843), NOS2B(201288), NOS2C(645740), NOS3(4846) expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - T7188 external link
Biochem/physiol Actions
NOS inhibitor selective for neuronal isoform; Ki = 0.32 mM
Toronto Research Chemicals - E930500 external link
A selective inhibitor of nNOS (NOS I) relative to iNOS (NOS II) (115-fold) and eNOS (NOS III) (29-fold). It also binds competitively with L-Arginine.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Shearer, B.G., et al.: J. Med. Chem., 40, 12, 1901 (1997)
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PATENTS

PATENTS

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INTERNET

INTERNET

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