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152239-46-8 molecular structure
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3-(3-methyl-1,2-thiazol-5-yl)-1-(1-methyl-1H-indol-5-yl)urea

ChemBase ID: 129391
Molecular Formular: C14H14N4OS
Molecular Mass: 286.35216
Monoisotopic Mass: 286.08883209
SMILES and InChIs

SMILES:
c1c(C)nsc1NC(=O)Nc1ccc2n(C)ccc2c1
Canonical SMILES:
O=C(Nc1snc(c1)C)Nc1ccc2c(c1)ccn2C
InChI:
InChI=1S/C14H14N4OS/c1-9-7-13(20-17-9)16-14(19)15-11-3-4-12-10(8-11)5-6-18(12)2/h3-8H,1-2H3,(H2,15,16,19)
InChIKey:
USFUFHFQWXDVMH-UHFFFAOYSA-N

Cite this record

CBID:129391 http://www.chembase.cn/molecule-129391.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3-methyl-1,2-thiazol-5-yl)-1-(1-methyl-1H-indol-5-yl)urea
IUPAC Traditional name
3-(3-methyl-1,2-thiazol-5-yl)-1-(1-methylindol-5-yl)urea
Synonyms
SB-204,741
SB-204,741
N-(1-Methyl-1H-5-indolyl)-N′-(3-methyl-5-isothiazolyl)urea
SB 204741
CAS Number
152239-46-8
MDL Number
MFCD00923644
PubChem SID
24278321
162223685
PubChem CID
3277600
IUPHAR ligand ID
221
Wikipedia Title
SB-204,741

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
S0693 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.371445  H Acceptors
H Donor LogD (pH = 5.5) 2.7073603 
LogD (pH = 7.4) 2.7036817  Log P 2.708073 
Molar Refractivity 81.7284 cm3 Polarizability 30.594542 Å3
Polar Surface Area 58.95 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
DMSO: soluble >20 mg/mL expand Show data source
Apperance
off-white to tan solid expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Gene Information
human ... DRD2(1813), DRD3(1814), DRD5(1816), HTR1E(3354), HTR2A(3356), HTR2B(3357), HTR2C(3358)rat ... Adra1a(29412), Gabra2(29706), Htr1a(24473), Htr2b(29581), Htr3a(79246) expand Show data source
Purity
>98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C14H14N4OS expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - S0693 external link
Biochem/physiol Actions
5-HT2B serotonin receptor antagonist.
Legal Information
Sold for research purposes under agreement from Glaxo-Smith-Kline

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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