Basic information
- Standard SMILES
NC(=S)Nc1ccc(O)cc1- InChIKey
QICKOOCQSYZYQB-UHFFFAOYSA-N- Molecular formula
- C7H8N2OS
- Average molar mass
- 168.22 g/mol
- Monoisotopic mass
- 168.03573388
Names & identifiers
- Preferred name
- p-Hydroxyphenylthiourea
- IUPAC
- (4-hydroxyphenyl)thiourea
- English name
- 1-(4-Hydroxyphenyl)-2-thiourea
- Molecular formula
- C7H8N2OS
- Molecular weight
- 168.22
Names & synonyms
1-(4-hydroxyphenyl)thiourea(4-Hydroxyphenyl)thioureap-HydroxyphenylthioureaN-(4-Hydroxyphenyl)Thiourea4-hydroxyphenylthioureaThiourea, (4-hydroxyphenyl)-USAF B-75Urea, 1-(p-hydroxyphenyl)-2-thio-NSC 43638BRN 1102429U97KKG63Z24-THIOUREIDOPHENOL
Show more names
4-HYDROXYPHENYLTHIOUREA, 98+%1-(p-hydroxyphenyl)-2-thio-ure1-(4-Hydroxyphenyl)-2-thioureaN-(4-Hydroxyphenyl)thiourea, 98+%
NSC-43638UNII-U97KKG63Z2DTXSID801649324-13-00-01132 (Beilstein Handbook Reference)THIOUREA, N-(4-HYDROXYPHENYL)-RefChem:169332DTXCID7087423Thiourea, (4-hydroxyphenyl)-(9CI)
Database identifiers
- CAS
1520-27-0- PubChem CID
- 2759331
- DTXSID
DTXSID80164932- ChEMBL
CHEMBL1088500- UNII
- U97KKG63Z2
- EC Number
- 674-174-7
- Nikkaji
- J40.768B
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 90.4 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 143
Physicochemical properties
- Melting point
- 214 °C · 214 °C
- Boiling point
- 341.5 · 341.5±44.0 °C(Predicted)
- Density
- 1.45 · 1.450±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 9.53 · 9.53±0.26(Predicted)
- BRN
- 1102429 · 1102429
- InChI
- InChI=1S/C7H8N2OS/c8-7(11)9-5-1-3-6(10)4-2-5/h1-4,10H,(H3,8,9,11)
- InChIKey
- QICKOOCQSYZYQB-UHFFFAOYSA-N
- SMILES
- N(C1=CC=C(O)C=C1)C(N)=S
- CAS DataBase Reference
- 1520 · 1520-27-0(CAS DataBase Reference)
- FDA UNII
- 97 KKG63Z2 · U97KKG63Z2
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312a-P330-P501a
- Risk Statements
- 22 · 22
- Safety Statements
- 22 · 22-36/37
- RTECS
- 5250000 · YT5250000
- HazardClass
- IRRITANT
- Toxicity
- 50 · mouse,LD50,intraperitoneal,100mg/kg (100mg/kg),National Technical Information Service. Vol. AD277-689,
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (80%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (20%)
Safety data
- rtecs
- YT5250000
- Toxicity
- mouse,LD50,intraperitoneal,100mg/kg (100mg/kg),National Technical Information Service. Vol. AD277-689,
- risk_code
- 22
- Signal word
- Danger
- Symbol(GHS)
- GHS07
- safety_code
- 22-36/37
- hazard_class
- IRRITANT
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312a-P330-P501a
Chemistry & industry
Applications
Uses1-(4-Hydroxyphenyl)thiourea is an intermediate in the synthesis of (SKI II), a nonlipid inhibitor of sphingosine kinase. SKI II s orally bioavailable and has shown significant inhibition of tumor growth in mice.
Upstream & downstream products
Upstream raw materials
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