1-Methylthio-1-methylamino-2-nitroethylene

HCID 123549

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Basic information

CAS: 61832-41-5
Standard SMILES: CNC(=C[N+](=O)[O-])SC
InChIKey: YQFHPXZGXNYYLD-UHFFFAOYSA-N
Molecular formula: C4H8N2O2S
Average molar mass: 148.19 g/mol
Monoisotopic mass: 148.0306485

Names & identifiers

Preferred name: 1-Methylthio-1-methylamino-2-nitroethylene
IUPAC: N-methyl-1-methylsulfanyl-2-nitroethenamine
English name: N-Methyl-1-(methylthio)-2-nitroethylen-1-amine
Molecular formula: C4H8N2O2S
Molecular weight: 148.18

Names & synonyms

N-Methyl-1-(methylthio)-2-nitroethylen-1-amine1-Methylthio-1-methylamino-2-nitroethyleneN-methyl-1-(methylsulfanyl)-2-nitro-1-ethylenamineNIzatidine EP Impurity B1-Methylamino-1-methylthio-2-nitroethyleneN-methyl-1-methylsulfanyl-2-nitroethenamineN-Methyl-1-methylthio-2-nitroethenamine1-Methylamino-1-(methylthio)-2-nitroethylene(Z)-N-methyl-1-(methylthio)-2-nitroethenamineN-methyl-1-methylsulfanyl-2-nitro-ethenamine(EZ)-N-Methyl-1-(methylsulphanyl)-2-nitroethen-1-amineSCHEMBL1899079

Show more names

NEDNMSMEthenamine, N-methyl-1-(methylthio)-2-nitro-THIOMETINEN-Methyl-1-(methylthRanitidine Impurity KNizatidine Impurity BLABOTEST-BB LT00847858Ranitidine Intermediate

AKOS028108495N-methyl-1-methylthio-2-nitroetheneamine1-methylamino-1-methylthio-2-nitroethene1-methylthio-1-methylamino-2-nitroetheneN-methyl-1-methylthio-2-nitro-etheneamine2-methylamino-2-methylthio-1-nitroethyleneN-Methyl-1-(methylthio)-2-nitroetheneamineN-methyl-1-methylthio-2-nitro-1-ethenamine

Database identifiers

CAS: 61832-41-5
PubChem CID: 123549
DTXSID: DTXSID801272519

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 83.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 9
Formal charge: 0
Complexity: 129

Physicochemical properties

Melting point: 112 · 112-118 °C (lit.)
Boiling point: 236.5 · 236.5±35.0 °C(Predicted)
Density: 1.199 · 1.199±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, protect from light, stored under nitrogen
solubility: Chloroform, Methanol (Sparingly)
pka: 0.86 · 0.86±0.70(Predicted)
form: powder to crystal
color: Light orange to Yellow to Green
BRN: 2828017 · 2828017
InChI: InChI=1S/C4H8N2O2S/c1-5-4(9-2)3-6(7)8/h3,5H,1-2H3
InChIKey: YQFHPXZGXNYYLD-UHFFFAOYSA-N
SMILES: C(NC)(SC)=C[N+]([O-])=O
CAS DataBase Reference: 61832 · 61832-41-5(CAS DataBase Reference)
FDA UNII: 0 HA3681J · OM0HA3681J
NIST Chemistry Reference: -1 · Ethenamine, n-methyl-1-(methylthio)-2-nitro-(61832-41-5)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-37/39
RIDADR: 3335 · UN 3335
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 29309090 · 29309090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
REACH Registrations: Active

Safety & regulation

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: UN 3335
hs_code: 29309090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36-37/39
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
REACH Registrations: Active
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

UsesIntermediate in the preparation of Ranitidine and Nizatidine.

Uses(E) N-methyl-1-(methylthio)-2-nitroethenamine) (NMSM) may be used for the following syntheses:pyrano[2,3-c]pyrazol-6-amines6-methoxy-N-methyl-3-nitro-4-nitromethyl-4H-chromen-2-amine