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52378-39-9 | Thiourea, N-[2-[(3-isothiazolylmethyl)thio]ethyl]-N'-methyl-
CAS No: 52378-39-9 Catalog No: AG006UGF MDL No:
Product Description
Catalog Number:
AG006UGF
Chemical Name:
Thiourea, N-[2-[(3-isothiazolylmethyl)thio]ethyl]-N'-methyl-
CAS Number:
52378-39-9
Molecular Formula:
C8H13N3S3
Molecular Weight:
247.4039
IUPAC Name:
1-methyl-3-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethyl]thiourea
InChI:
InChI=1S/C8H13N3S3/c1-9-8(12)10-3-5-13-6-7-2-4-14-11-7/h2,4H,3,5-6H2,1H3,(H2,9,10,12)
InChI Key:
HXIJIRYXVAPARW-UHFFFAOYSA-N
SMILES:
CNC(=S)NCCSCc1ccsn1
Properties
Complexity:
177
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
247.027g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
247.393g/mol
Monoisotopic Mass:
247.027g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
123A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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