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clobenpropit dihydrobromide

clobenpropit dihydrobromide

CAS: 145231-35-2

Formula: C14H19Br2ClN4S

SMILES: Br[H].Br[H].ClC1=CC=C(CNC(=N)SCCCC2=CNC=N2)C=C1

IUPAC: N-[(4-chlorophenyl)methyl]{[3-(1H-imidazol-4-yl)propyl]sulfanyl}methanimidamide dihydrobromide

InChI: InChI=1S/C14H17ClN4S.2BrH/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13;;/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19);2*1H

Composition: C (35.73%), H (4.07%), Br (33.95%), Cl (7.53%), N (11.90%), S (6.81%)

Molar Mass: 470.65

Atom Count: 41

Heavy Atom Count: 22

Properties
Properties
Common Names clobenpropit dihydrobromide; clobenpropit hydrobromide
Aromatic Ring Count 2
Asymmetric Atom Count 0
Exact Mass 467.938572
Formal Charge 0
FSP3 0.29
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 3
InChIKey JIJQPEZAVLJZBO-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 95.72
Topological Polar Surface Area 64.56
Polarizability 32.68
Ring Count 2
Rotatable Bond Count 7

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