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Home > Imidazoles > 114116-95-9
114116-95-9 | 1,3,4-Thiadiazole-2(3H)-thione, 5-[[2-(1H-imidazol-1-yl)ethyl]thio]-
CAS No: 114116-95-9 Catalog No: AG000AME MDL No:
Product Description
Catalog Number:
AG000AME
Chemical Name:
1,3,4-Thiadiazole-2(3H)-thione, 5-[[2-(1H-imidazol-1-yl)ethyl]thio]-
CAS Number:
114116-95-9
Molecular Formula:
C7H8N4S3
Molecular Weight:
244.3602
IUPAC Name:
5-(2-imidazol-1-ylethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione
InChI:
InChI=1S/C7H8N4S3/c12-6-9-10-7(14-6)13-4-3-11-2-1-8-5-11/h1-2,5H,3-4H2,(H,9,12)
InChI Key:
NXRITSVWYZAWJY-UHFFFAOYSA-N
SMILES:
S=c1[nH]nc(s1)SCCn1cncc1
Properties
Complexity:
255
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
243.991g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
244.349g/mol
Monoisotopic Mass:
243.991g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
125A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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