4-methoxybenzene-1-carbothioamide

• ChemBase ID: 83111
• Molecular Formular: C8H9NOS
• Molecular Mass: 167.22816
• Monoisotopic Mass: 167.04048491
• SMILES: S=C(c1ccc(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1)C(=S)N
• InChI: InChI=1S/C8H9NOS/c1-10-7-4-2-6(3-5-7)8(9)11/h2-5H,1H3,(H2,9,11)
• InChIKey: WKWVTPKUHJOVTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxybenzene-1-carbothioamide
• IUPAC Traditional name: 4-methoxybenzenecarbothioamide
• Synonyms: 4-methoxybenzenecarbothioamide; 4-Methoxybenzenecarbothioamide; 4-Methoxythiobenzamide; 4-Methoxythiobenzamide; 4-甲氧基硫代苯甲酰胺

Database IDs

• CAS Number: 2362-64-3
• MDL Number: MFCD00040993
• Beilstein Number: 1072444
• PubChem SID: 162070230; 24883664
• PubChem CID: 736827

CALCULATED PROPERTIES

• Acid pKa: 12.709944
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5560844
• LogD (pH = 7.4): 1.5560863
• Log P: 1.5560844
• Molar Refractivity: 49.5905 cm^3
• Polarizability: 19.055983 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-147°C; 145-149 °C(lit.); 145-149°C
• Partition Coefficient: 1.031

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 20/22; 43
• Safety Statements: 36; 9-36
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H332; H317
• GHS Precautionary statements: P261-P301+P310-P321-P304+P340-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: CH3OC6H4CSNH2

DETAILS

Sigma Aldrich - 649503

Packaging
1, 10 g in glass bottle