N- (2-Hydroxyethyl) -2-isothiocyanatoacetamide

CAT: 0926-MRD28870-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0926-MRD28870-01Size:100 mg

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CAS Number

2287288-70-2

MDL Number

MFCD31746270

Smiles

OCCNC (=O) CN=C=S

Molecular Formula

C5H8N2O2S

Molecular Weight

160.2 g/mol

Controlled

Chemical Information

N-(2-hydroxyethyl)-2-isothiocyanatoacetamide

CAS Number	2287288-70-2
PubChem CID	137944060
IUPAC Name	N-(2-hydroxyethyl)-2-isothiocyanatoacetamide
Molecular Formula	C5H8N2O2S
Molecular Weight	160.20
XLogP	0.4
Topological Polar Surface Area	93.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	10
Formal Charge	0
Complexity	154

SMILES

C(CO)NC(=O)CN=C=S

InChI

InChI=1S/C5H8N2O2S/c8-2-1-7-5(9)3-6-4-10/h8H,1-3H2,(H,7,9)

InChIKey

XNLBALNYSMSVQT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2287288-70-2

CID: 137944060

Formula: C5H8N2O2S

MW: 160.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	160.20
XLogP3	0.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	160.03064868
Monoisotopic Mass	160.03064868
Topological Polar Surface Area	93.8 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	154
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
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