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Benthiavalicarb isopropyl

CAT: 0931-T20629-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T20629-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
177406-68-7
Target
Antifungal, Others
Related Pathways
Microbiology/Virology, Others
Bioactivity
Benthiavalicarb isopropyl is a fungicide, specifically targeting downy mildew and blight.
Smiles
[C@@H](NC([C@@H](NC(OC(C)C)=O)C(C)C)=O)(C)C=1SC=2C(N1)=CC=C(F)C2
Molecular Formula
C18H24FN3O3S
Molecular Weight
381.46
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Benthiavalicarb isopropyl

Benthiavalicarb-isopropyl can cause cancer according to The Environmental Protection Agency (EPA).

CAS Number177406-68-7
PubChem CID53297381
IUPAC Namepropan-2-yl N-[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Molecular FormulaC18H24FN3O3S
Molecular Weight381.5
XLogP3.9
Topological Polar Surface Area109
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count26
Formal Charge0
Complexity506
SMILES
C[C@H](C1=NC2=C(S1)C=C(C=C2)F)NC(=O)[C@H](C(C)C)NC(=O)OC(C)C
InChI
InChI=1S/C18H24FN3O3S/c1-9(2)15(22-18(24)25-10(3)4)16(23)20-11(5)17-21-13-7-6-12(19)8-14(13)26-17/h6-11,15H,1-5H3,(H,20,23)(H,22,24)/t11-,15+/m1/s1
InChIKey
USRKFGIXLGKMKU-ABAIWWIYSA-N
Chemical Structure
2D Structure
2D structure of Benthiavalicarb isopropyl
CAS: 177406-68-7
CID: 53297381
Formula: C18H24FN3O3S
MW: 381.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight381.5
XLogP33.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass381.15224097
Monoisotopic Mass381.15224097
Topological Polar Surface Area109 Ų
Heavy Atom Count26
Formal Charge0
Complexity506
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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