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2-Isothiocyanatoacetamide

CAT: 0572-TRC-B452430-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B452430-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
145518-36-1
Hazard Statement
No Data Available
Smiles
NC(=O)CN=C=S
Molecular Formula
C3H4N2OS
Molecular Weight
116.14
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

2-Isothiocyanatoacetamide
CAS Number145518-36-1
PubChem CID10290770
IUPAC Name2-isothiocyanatoacetamide
Molecular FormulaC3H4N2OS
Molecular Weight116.14
XLogP0.7
Topological Polar Surface Area87.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count7
Formal Charge0
Complexity116
SMILES
C(C(=O)N)N=C=S
InChI
InChI=1S/C3H4N2OS/c4-3(6)1-5-2-7/h1H2,(H2,4,6)
InChIKey
LXDZRHJIMQYSSD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Isothiocyanatoacetamide
CAS: 145518-36-1
CID: 10290770
Formula: C3H4N2OS
MW: 116.14
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight116.14
XLogP30.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass116.00443393
Monoisotopic Mass116.00443393
Topological Polar Surface Area87.5 Ų
Heavy Atom Count7
Formal Charge0
Complexity116
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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