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N-Desmethyl-N-hydroxymethyl Tebuthiuron

CAT: 0572-TRC-D295445-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D295445-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
59962-54-8
Synonyms
Urea, N-[5-(1,1-dimethylethyl)-1,3,4-thiadiazol-2-yl]-N'-(hydroxymethyl)-N-methyl; N-[5-(1,1-Dimethylethyl)-1,3,4-thiadiazol-2-yl]-N'-(hydroxymethyl)-N-methylurea
Hazard Statement
Harmful if swallowed; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
CN(C(=O)NCO)c1nnc(s1)C(C)(C)C
Molecular Formula
C9 H16 N4 O2 S
Molecular Weight
244.31
InChI
InChI=1S/C9H16N4O2S/c1-9(2,3)6-11-12-8(16-6)13(4)7(15)10-5-14/h14H,5H2,1-4H3,(H,10,15)
Additionnal Information
IUPAC name: 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(hydroxymethyl)-1-methylurea
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

N-(5-(1,1-Dimethylethyl)-1,3,4-thiadiazol-2-yl)-N'-hydroxymethyl-N-methylurea
CAS Number59962-54-8
PubChem CID181252
IUPAC Name1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(hydroxymethyl)-1-methylurea
Molecular FormulaC9H16N4O2S
Molecular Weight244.32
XLogP1
Topological Polar Surface Area107
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count16
Formal Charge0
Complexity256
SMILES
CC(C)(C)C1=NN=C(S1)N(C)C(=O)NCO
InChI
InChI=1S/C9H16N4O2S/c1-9(2,3)6-11-12-8(16-6)13(4)7(15)10-5-14/h14H,5H2,1-4H3,(H,10,15)
InChIKey
YDWOTDZRDFOARW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(5-(1,1-Dimethylethyl)-1,3,4-thiadiazol-2-yl)-N'-hydroxymethyl-N-methylurea
CAS: 59962-54-8
CID: 181252
Formula: C9H16N4O2S
MW: 244.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight244.32
XLogP31
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass244.09939694
Monoisotopic Mass244.09939694
Topological Polar Surface Area107 Ų
Heavy Atom Count16
Formal Charge0
Complexity256
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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