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79313-75-0 | Guanidine,N-[(1R)-2-(1H-imidazol-5-yl)-1-methylethyl]-N'-[2-[[(4-methyl-1H-imidazol-5-yl)methyl]thio]ethyl]-
CAS No: 79313-75-0 Catalog No: AG005KE0 MDL No:
Product Description
Catalog Number:
AG005KE0
Chemical Name:
Guanidine,N-[(1R)-2-(1H-imidazol-5-yl)-1-methylethyl]-N'-[2-[[(4-methyl-1H-imidazol-5-yl)methyl]thio]ethyl]-
CAS Number:
79313-75-0
Molecular Formula:
C14H23N7S
Molecular Weight:
321.4443
IUPAC Name:
1-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
InChI:
InChI=1S/C14H23N7S/c1-10(5-12-6-16-8-19-12)21-14(15)17-3-4-22-7-13-11(2)18-9-20-13/h6,8-10H,3-5,7H2,1-2H3,(H,16,19)(H,18,20)(H3,15,17,21)/t10-/m1/s1
InChI Key:
JXJRIXGXPTZOCF-SNVBAGLBSA-N
SMILES:
C[C@H](Cc1cnc[nH]1)NC(=NCCSCc1nc[nH]c1C)N
UNII:
XVO1973XSP
Properties
Complexity:
352
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
321.174g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
321.447g/mol
Monoisotopic Mass:
321.174g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
133A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
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