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N-Allylthiourea

CAT: 0498-bs-75901CSize: 50 gDry Ice: NoHazardous: No
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CAT#:0498-bs-75901CSize:50 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
109-57-9
Conjugation
Unconjugated
Purity
>98% (GC)
Buffer
Powder
Solubility
Soluble in DMSO (30mg/ml) or ethanol (10mg/ml) .
Smiles
NC(=S)NCC=C
Molecular Formula
C4H8N2S
Molecular Weight
116.18
Storage Conditions
Stable for 2 years after receipt when stored at RT.
Appearance
Faint yellow powder.

Chemical Information

Allylthiourea

Allylthiourea is a thiourea with a prop-2-enyl group attached to one of the amines. It has a role as a metabolite. It is functionally related to a thiourea.

CAS Number109-57-9
PubChem CID1549517
IUPAC Nameprop-2-enylthiourea
Molecular FormulaC4H8N2S
Molecular Weight116.19
XLogP0.2
Topological Polar Surface Area70.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Heavy Atom Count7
Formal Charge0
Complexity79
SMILES
C=CCNC(=S)N
InChI
InChI=1S/C4H8N2S/c1-2-3-6-4(5)7/h2H,1,3H2,(H3,5,6,7)
InChIKey
HTKFORQRBXIQHD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Allylthiourea
CAS: 109-57-9
CID: 1549517
Formula: C4H8N2S
MW: 116.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight116.19
XLogP30.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass116.04081944
Monoisotopic Mass116.04081944
Topological Polar Surface Area70.1 Ų
Heavy Atom Count7
Formal Charge0
Complexity79.8
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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