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Kobe 2602

CAT: 1299-RG-E140307-04Size: 100 mgDry Ice: NoHazardous: No
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CAT#:1299-RG-E140307-04Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
454453-49-7
Synonyms
2- (2,6-dinitro-4- (trifluoromethyl) phenyl) -N- (4-fluorophenyl) hydrazine-1-carbothioamide
Molecular Formula
C14H9F4N5O4S
Molecular Weight
419.31
Product Name Synonym
2- (2,6-dinitro-4- (trifluoromethyl) phenyl) -N- (4-fluorophenyl) hydrazine-1-carbothioamide

Chemical Information

Kobe2602
CAS Number454453-49-7
PubChem CID3827738
IUPAC Name1-[2,6-dinitro-4-(trifluoromethyl)anilino]-3-(4-fluorophenyl)thiourea
Molecular FormulaC14H9F4N5O4S
Molecular Weight419.31
XLogP4.6
Topological Polar Surface Area160
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count3
Heavy Atom Count28
Formal Charge0
Complexity568
SMILES
C1=CC(=CC=C1NC(=S)NNC2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])F
InChI
InChI=1S/C14H9F4N5O4S/c15-8-1-3-9(4-2-8)19-13(28)21-20-12-10(22(24)25)5-7(14(16,17)18)6-11(12)23(26)27/h1-6,20H,(H2,19,21,28)
InChIKey
NNPBSITXCGPXJC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Kobe2602
CAS: 454453-49-7
CID: 3827738
Formula: C14H9F4N5O4S
MW: 419.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight419.31
XLogP34.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count3
Exact Mass419.03113761
Monoisotopic Mass419.03113761
Topological Polar Surface Area160 Ų
Heavy Atom Count28
Formal Charge0
Complexity568
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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