Methyl nitrocarbamimidothioate

CAT: 0127-OR1004048-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1004048-01Size:100 mg

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CAS Number

2986-25-6

MDL Number

MFCD07787603

Purity

95%

Smiles

CSC(N)=N[N+]([O-])=O

Chemical Information

N-Nitro-S-methylisothiourea

CAS Number	2986-25-6
PubChem CID	135927615
IUPAC Name	methyl N-nitrocarbamimidothioate
Molecular Formula	C2H5N3O2S
Molecular Weight	135.15
XLogP	0.7
Topological Polar Surface Area	107
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	8
Formal Charge	0
Complexity	108

SMILES

CSC(=N)N[N+](=O)[O-]

InChI

InChI=1S/C2H5N3O2S/c1-8-2(3)4-5(6)7/h1H3,(H2,3,4)

InChIKey

FLZZNZJENFNFOJ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2986-25-6

CID: 135927615

Formula: C2H5N3O2S

MW: 135.15

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	135.15
XLogP3	0.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	135.01024758
Monoisotopic Mass	135.01024758
Topological Polar Surface Area	107 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	108
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

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