Basic information
- CAS
10191-60-3- Standard SMILES
CSC(=NC#N)SC- InChIKey
IULFXBLVJIPESI-UHFFFAOYSA-N- Molecular formula
- C4H6N2S2
- Average molar mass
- 146.2 g/mol
- Monoisotopic mass
- 145.99724019
Overview
RN and structure given in first source
Names & identifiers
- Preferred name
- Dimethyl N-cyanodithioiminocarbonate
- IUPAC
- bis(methylsulfanyl)methylidenecyanamide
- English name
- N-Cyanoimido-S,S-dimethyl-dithiocarbonate
- Molecular formula
- C4H6N2S2
- Molecular weight
- 146.23
Names & synonyms
10191-60-3Dimethyl cyanocarbonimidodithioateDimethyl N-cyanodithioiminocarbonateCarbonimidodithioic acid, cyano-, dimethyl esterDimethyl N-cyanoimidodithiocarbonateDimethyl cyanimidodithiocarbonateDimethyl cyanoiminodithiocarbonateS,S-Dimethyl (N-cyanoimido)dithiocarbonate9FOJ4L7GGNImidocarbonic acid, cyanodithio-, dimethyl esterNSC-145987DMCCT
Show more names
N-CYANO-S,S-DIMETHYLDITHIOIMIDOCARBONATEN-Cyano-SAKOS 91434N-Cyanoimido-SN-Cyanoimido-S,S-dimα-mercaptoacetic aci
RefChem:134232233-467-6N-Cyanoimido-S,S-dimethyl-dithiocarbonateDimethyl cyanodithioiminocarbonatebis(methylsulfanyl)methylidenecyanamideDimethyl N-CyanodithiocarbonimidateS,S-Dimethyl cyanoimidodithiocarbonate(Cyanoimino)bis(methylthio)methane
Database identifiers
- CAS
10191-60-3
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 86.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 126
Physicochemical properties
- Melting point
- 45 · 45-50 °C (lit.)
- Boiling point
- 229.6 · 229.6±23.0 °C(Predicted)
- Density
- 1.298 · 1.298 (estimate)
- refractive index
- 1.5 · 1.5000 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- Slightly soluble in methanol.
- form
- solid
- pka
- -5.1 · -5.10±0.50(Predicted)
- Appearance
- White to off-white Solid
- BRN
- 635998 · 635998
- InChI
- InChI=1S/C4H6N2S2/c1-7-4(8-2)6-3-5/h1-2H3
- InChIKey
- IULFXBLVJIPESI-UHFFFAOYSA-N
- SMILES
- C(=N/C#N)(/SC)\SC
- CAS DataBase Reference
- 10191 · 10191-60-3(CAS DataBase Reference)
- FDA UNII
- 9 FOJ4L7GGN · 9FOJ4L7GGN
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (14.3%): Toxic if swallowed [Danger Acute toxicity, oral]
P260, P261, P262, P264, P270, P271, P272, P280, P284, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P320, P321, P330, P333+P317, P361+P364, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Status: Active Update: 10-02-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/33695
Dimethyl-N-cyanodithioiminocarbonate: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 3 (14.3%)
Safety data
- F
- 13-19
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1759 8/PG 2
- hs_code
- 29309090
- risk_code
- 22-34-23/24/25-36/37
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- C,T
- safety_code
- 26-36/37/39-45-38-28A-7/9
- hazard_class
- 6.1
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationCarbonimidodithioic acid, N-cyano-, dimethyl ester: INACTIVE
Applications
UsesDimethyl cyanodithioiminocarbonate has been used in the synthesis of 4-methylthiopyrazolo[1,5-a]-1,3,5-triazines, methylsulfanylpyrimidines, cyanoguanidines and N-aryl-6-methylsulfanyl-4-oxopyrimidine-5-carbonitriles. It has been also used in the synthesis of methylsulfanyl derivatives of azoloazines and azoloazoles.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
236 records
Compound notes
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