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: 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

NAMES AND DATABASE IDS

Names

• 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)

Database IDs

• CAS Number: 76824-35-6
• MDL Number: MFCD00079297
• PubChem SID: 24278442; 162249709
• PubChem CID: 5702160

CALCULATED PROPERTIES

• Acid pKa: 10.380718
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -3.3154895
• LogD (pH = 7.4): -1.7945174
• Log P: -1.1202439
• Molar Refractivity: 101.0142 cm^3
• Polarizability: 30.771626 Å^3
• Polar Surface Area: 170.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: UA2300000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Pharmacology Properties

• Target: Histamine Receptor
• Gene Information: human ... HRH2(3274)

Product Information

• Salt Data: Free Base
• Pharmacopeia Traceability: traceable to BP 653; traceable to PhEur F0050000; traceable to USP 1269200
• Empirical Formula (Hill Notation): C8H15N7O2S3

DETAILS

Sigma Aldrich - F6889

Biochem/physiol Actions
H2 histamine receptor antagonist; anti-ulcer agent

Sigma Aldrich - 93146

Biochem/physiol Actions
H2 histamine receptor antagonist; anti-ulcer agent