N,N''-1,4-Phenylenebis(thiourea)
Basic information
- CAS
1519-70-6- Standard SMILES
NC(=S)Nc1ccc(NC(N)=S)cc1- InChIKey
AMNPXXIGUOKIPP-UHFFFAOYSA-N- Molecular formula
- C8H10N4S2
- Average molar mass
- 226.3 g/mol
- Monoisotopic mass
- 226.03468868
Names & identifiers
- Preferred name
- N,N''-1,4-Phenylenebis(thiourea)
- IUPAC
- [4-(carbamothioylamino)phenyl]thiourea
- English name
- 1,4-Phenylenebis(thiourea)
- Molecular formula
- C8H10N4S2
- Molecular weight
- 226.32
Names & synonyms
1519-70-6Urea, 1,1'-p-phenylenebis(2-thio-N,N''-1,4-Phenylenebis(thiourea)DTXSID10164900N,N''-1,4-Phenylenebis[thiourea]RefChem:1090212DTXCID20873911,4-PHENYLENEBIS(THIOUREA)[4-(carbamothioylamino)phenyl]thiourea1,4-Phenylenebis(2-thiourea)1,1'-(1,4-Phenylene)bis(thiourea)1,1'-p-Phenylenebis(2-thiourea)
Show more names
1,4-Phenylenebis1,1’-p-phenylenebis(2-thio-uren,n’’-1,4-phenylenebis-thioure1,1’-p-phenylenebis(2-thiourea)1,4-PHENYLENEBIS(THIOUREA), 98+%N,N''-1,4-isophenylbis[thiourea]
MFCD00022169N,N'-1,4-Phenylenebis(thiourea)1,1'-benzene-1,4-diylbis(thiourea)BRN 2114854Thiourea, N,N''-1,4-phenylenebis-phenylenethiourea1,1'-p-phenylenebis(2-thio-ure4-13-00-00166 (Beilstein Handbook Reference)
Database identifiers
- CAS
1519-70-6- PubChem CID
- 684351
- DTXSID
DTXSID10164900- EC Number
- 677-794-6
- Nikkaji
- J567.252J
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 140 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 199
Physicochemical properties
- Melting point
- 219 · 219-220°C (dec.)
- Boiling point
- 405.1 · 405.1±55.0 °C(Predicted)
- Density
- 1.553 · 1.553±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C, protect from light
- pka
- 12.57 · 12.57±0.70(Predicted)
- Appearance
- Light yellow to yellow Solid
- BRN
- 2114854 · 2114854
- InChI
- InChI=1S/C8H10N4S2/c9-7(13)11-5-1-2-6(4-3-5)12-8(10)14/h1-4H,(H3,9,11,13)(H3,10,12,14)
- InChIKey
- AMNPXXIGUOKIPP-UHFFFAOYSA-N
- SMILES
- C1(NC(N)=S)=CC=C(NC(N)=S)C=C1
- CAS DataBase Reference
- 1519 · 1519-70-6
- Comptox DTXSID
- 10164900 · DTXSID10164900
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory.
Safety data
- rtecs
- YU1292010
- ridadr
- 2811
- hs_code
- 2930909099
- Toxicity
- rat,LD,oral,> 500mg/kg (500mg/kg),National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 45, 1953.
- risk_code
- 22
- Signal word
- Danger
- Symbol(GHS)
- GHS07
- safety_code
- 22-36/37
- hazard_class
- 6.1
- packing_group
- III
- Hazard statements
- H302
- Precautionary statements
- P280f-P308+P313-P330-P501a
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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