1,3-diazinane-2-thione

• ChemBase ID: 9807
• Molecular Formular: C4H8N2S
• Molecular Mass: 116.18472
• Monoisotopic Mass: 116.04081927
• SMILES: N1CCCNC1=S
• Canonical SMILES: S=C1NCCCN1
• InChI: InChI=1S/C4H8N2S/c7-4-5-2-1-3-6-4/h1-3H2,(H2,5,6,7)
• InChIKey: NVHNGVXBCWYLFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diazinane-2-thione
• IUPAC Traditional name: N,N'-trimethylenethiourea
• Synonyms: 2-(1H)-Tetrahydropyrimidinethione; Hexahydropyrimidine-2-thione; 3,4,5,6-Tetrahydro-2-pyrimidinethiol; 1,3-diazinane-2-thione; 3,4,5,6-四氢-2-嘧啶硫醇

Database IDs

• CAS Number: 2055-46-1
• EC Number: 218-152-3
• MDL Number: MFCD00060526
• PubChem SID: 24899976; 160973114
• PubChem CID: 2723785

CALCULATED PROPERTIES

• Acid pKa: 13.5568695
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): -0.13817751
• LogD (pH = 7.4): -0.13817781
• Log P: -0.13817735
• Molar Refractivity: 33.8233 cm^3
• Polarizability: 13.077294 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189°C; 210-212 °C(lit.); 210-212°C
• Hydrophobicity(logP): -0.103

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: UW5782000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99%; 95%
• Empirical Formula (Hill Notation): C4H8N2S

DETAILS

Sigma Aldrich - T15156

Packaging
100 g in poly bottle
5 g in glass bottle