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101931-82-2 | Hydrazinecarbothioamide, 2-[3,5,5-trimethyl-6-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]-2-cyclohexen-1-ylidene]-
CAS No: 101931-82-2 Catalog No: AG0005ZX MDL No:
Product Description
Catalog Number:
AG0005ZX
Chemical Name:
Hydrazinecarbothioamide, 2-[3,5,5-trimethyl-6-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]-2-cyclohexen-1-ylidene]-
CAS Number:
101931-82-2
Molecular Formula:
C13H17F6N3OS
Molecular Weight:
377.3490
IUPAC Name:
[[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,5,5-trimethylcyclohex-2-en-1-ylidene]amino]thiourea
InChI:
InChI=1S/C13H17F6N3OS/c1-6-4-7(21-22-9(20)24)8(10(2,3)5-6)11(23,12(14,15)16)13(17,18)19/h4,8,23H,5H2,1-3H3,(H3,20,22,24)
InChI Key:
JFUDBCXCGILAGW-UHFFFAOYSA-N
SMILES:
NC(=S)NN=C1C=C(C)CC(C1C(C(F)(F)F)(C(F)(F)F)O)(C)C
Properties
Complexity:
565
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
377.1g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
377.349g/mol
Monoisotopic Mass:
377.1g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
103A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
XLogP3:
2.9
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