(4-cyanophenyl)thiourea

• ChemBase ID: 52086
• Molecular Formular: C8H7N3S
• Molecular Mass: 177.22628
• Monoisotopic Mass: 177.03606824
• SMILES: N(C(=S)N)c1ccc(cc1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)NC(=S)N
• InChI: InChI=1S/C8H7N3S/c9-5-6-1-3-7(4-2-6)11-8(10)12/h1-4H,(H3,10,11,12)
• InChIKey: LFMJROANUIRGBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-cyanophenyl)thiourea
• IUPAC Traditional name: 4-cyanophenylthiourea
• Synonyms: 1-(4-Cyanophenyl)-2-thiourea; (4-Cyanophenyl)thiourea 97%; (4-Cyanophenyl)thiourea; N-(4-Cyanophenyl)thiourea; (4-cyanophenyl)thiourea; 4-氰基苯硫脲; N-(4-氰基苯)硫脲

Database IDs

• CAS Number: 3460-55-7
• MDL Number: MFCD00041175
• Beilstein Number: 2718720
• PubChem SID: 162056849; 24884060
• PubChem CID: 2757973

CALCULATED PROPERTIES

• Acid pKa: 9.520176
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.623337
• LogD (pH = 7.4): 1.6202599
• Log P: 1.6233764
• Molar Refractivity: 53.3102 cm^3
• Polarizability: 19.705797 Å^3
• Polar Surface Area: 61.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201-202°C; 201-205 °C; 206 - 208°C; 209-210°C (dec); ca 205°C dec.
• Hydrophobicity(logP): 0.88

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 22-36/37/38; 25
• Safety Statements: 26-36/37; 36-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301; H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280F-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: NCC6H4NHCSNH2

DETAILS

Sigma Aldrich - 654744

Packaging
1, 5 g in glass bottle