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76824-35-6 molecular structure
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3-{[(2-carbamimidamido-1,3-thiazol-4-yl)methyl]sulfanyl}-N-sulfamoylpropanimidamide

ChemBase ID: 155571
Molecular Formular: C8H15N7O2S3
Molecular Mass: 337.4454
Monoisotopic Mass: 337.04493576
SMILES and InChIs

SMILES:
c1c(nc(s1)NC(=N)N)CSCCC(=N)NS(=O)(=O)N
Canonical SMILES:
N=C(NS(=O)(=O)N)CCSCc1csc(n1)NC(=N)N
InChI:
InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
InChIKey:
XUFQPHANEAPEMJ-UHFFFAOYSA-N

Cite this record

CBID:155571 http://www.chembase.cn/molecule-155571.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{[(2-carbamimidamido-1,3-thiazol-4-yl)methyl]sulfanyl}-N-sulfamoylpropanimidamide
IUPAC Traditional name
famotidine
Synonyms
N′-(Aminosulfonyl)-3-([2-(diaminomethyleneamino)-4-thiazolyl]methylthio)propanamidine
Famotidine
Famotidine (Pepcid)
CAS Number
76824-35-6
MDL Number
MFCD00079297
PubChem SID
24278442
162249709
PubChem CID
5702160

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5702160 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.380718  H Acceptors
H Donor LogD (pH = 5.5) -3.3154895 
LogD (pH = 7.4) -1.7945174  Log P -1.1202439 
Molar Refractivity 101.0142 cm3 Polarizability 30.771626 Å3
Polar Surface Area 170.83 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
RTECS
UA2300000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Target
Histamine Receptor expand Show data source
Gene Information
human ... HRH2(3274) expand Show data source
Salt Data
Free Base expand Show data source
Pharmacopeia Traceability
traceable to BP 653 expand Show data source
traceable to PhEur F0050000 expand Show data source
traceable to USP 1269200 expand Show data source
Empirical Formula (Hill Notation)
C8H15N7O2S3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - F6889 external link
Biochem/physiol Actions
H2 histamine receptor antagonist; anti-ulcer agent
Sigma Aldrich - 93146 external link
Biochem/physiol Actions
H2 histamine receptor antagonist; anti-ulcer agent

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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