carbamimidoylthiourea

• ChemBase ID: 85708
• Molecular Formular: C2H6N4S
• Molecular Mass: 118.16084
• Monoisotopic Mass: 118.03131721
• SMILES: N(C(=N)N)C(=S)N
• Canonical SMILES: NC(=N)NC(=S)N
• InChI: InChI=1S/C2H6N4S/c3-1(4)6-2(5)7/h(H6,3,4,5,6,7)
• InChIKey: OKGXJRGLYVRVNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: carbamimidoylthiourea
• IUPAC Traditional name: guanylthiourea
• Synonyms: AMIDINOTHIOUREA; Amidinothiourea; 2-Imino-4-thiobiuret; Guanylthiourea; 2-Imino-4-thiobiuret; N-Amidinothiourea; [(aminocarbothioyl)amino]methanimidamide; 脒基硫脲; 2-亚氨基-4-硫化缩二脲; 脒基硫脲

Database IDs

• CAS Number: 2114-05-5; 2114-02-5
• EC Number: 218-308-0
• MDL Number: MFCD00014472
• Beilstein Number: 1756620
• PubChem SID: 24860249; 162072824
• PubChem CID: 2724563

CALCULATED PROPERTIES

• Acid pKa: 12.784931
• H Acceptors: 2
• H Donor: 4
• LogD (pH = 5.5): -3.1472301
• LogD (pH = 7.4): -2.542353
• Log P: -0.7490733
• Molar Refractivity: 41.9702 cm^3
• Polarizability: 11.999893 Å^3
• Polar Surface Area: 87.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-168°C; 171-173 °C(lit.); 172°C

Safety Information

• RTECS: YR8250000
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-63; 36/37/38
• Safety Statements: 26-37/39; 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H361-H302
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P330-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98+%; 99%
• Linear Formula: H2NC(=NH)NHCSNH2

DETAILS

MP Biomedicals - 05221547

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 334677

Packaging
25 g in poly bottle