Basic information
- CAS
102368-13-8- Standard SMILES
O=c1ccccn1C(=S)n1ccccc1=O- InChIKey
KXMMNJQMGILZDB-UHFFFAOYSA-N- Molecular formula
- C11H8N2O2S
- Average molar mass
- 232.26 g/mol
- Monoisotopic mass
- 232.0306485
Names & identifiers
- Preferred name
- 1,1'-Thiocarbonyldi-2(1H)-pyridone
- IUPAC
- 1-(2-oxopyridine-1-carbothioyl)pyridin-2-one
- English name
- 1,1'-Thiocarbonyldi-2(1H)-pyridone
- Molecular formula
- C11H8N2O2S
- Molecular weight
- 232.26
Names & synonyms
102368-13-81,1'-Thiocarbonyldi-2(1H)-pyridoneDTXSID80357403RefChem:212460DTXCID50308462629-138-51,1'-Thiocarbonylbis(pyridin-2(1H)-one)2(1H)-Pyridinone, 1,1'-carbonothioylbis-1-(2-oxopyridine-1-carbothioyl)pyridin-2-oneMFCD000752381,1'-thiocarbonyldipyridin-2(1H)-oneSCHEMBL558876
Show more names
N,N’-thiocarbonyldipyridone1,1'-Thiocarbonyldi-2(1H)-pyriThiocarbonyldi[2(1H)-pyridone]1,1'-THIOCARBONYLDI-2(1H)-PYRIDON1,1'-Carbonothioylbis[2(1H)-pyridinone1,1'-Thiocarbonyl-di-pyridin-2(1H)-one1,1′-Thiocarbonyldi-2(1H)-pyridone,97%
1,1'-thiocarbonyldi-2-pyridoneKXMMNJQMGILZDB-UHFFFAOYSA-N1,1'-thiocarbonyldi-2(2h)-pyridone1,1'-Thiocarbonyldi-2,2'-pyridone1,1'-thiocarbonyldi-2-(1H)pyridoneAKOS0158988041,1'-thiocarbonyldi-2 (1h)-pyridone1,1'-thiocarbonyldi-2-(1h)-pyridone
Database identifiers
- CAS
102368-13-8
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 72.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 432
Physicochemical properties
- Melting point
- 163 · 163-166 °C(lit.)
- Boiling point
- 385.2 · 385.2±25.0 °C(Predicted)
- Density
- 1.485 · 1.485
- storage temp.
- -20 °C · Inert atmosphere,Store in freezer, under -20°C
- form
- powder to crystal
- pka
- -1.7 · -1.70±0.23(Predicted)
- color
- Light yellow to Brown
- InChI
- InChI=1S/C11H8N2O2S/c14-9-5-1-3-7-12(9)11(16)13-8-4-2-6-10(13)15/h1-8H
- InChIKey
- KXMMNJQMGILZDB-UHFFFAOYSA-N
- SMILES
- C(N1C(=O)C=CC=C1)(N1C(=O)C=CC=C1)=S
- 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
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 52 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 2933.79.8500
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses1,1'-Thiocarbonyldi-2(1H)-pyridone is used in the preparation of thio-analogs of thioureas, sulforaphane and 2-furan-2-yl-3-hydroxy-6-isothiocyanato-chromen-4-one. It is involved in the preparation of norbiotinamine and its reactive derivatives such as isothiocyanates.
Upstream & downstream products
Downstream products
Suppliers100 total
上海康恩博医药科技有限公司17510465506 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
上海策嵘生物科技有限公司[email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
Wuhan Chemwonders Technology Inc.027-85778276 · [email protected]
Related reactions
206 records
Compound notes
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