1-cyclohexyl-3-[2-(morpholin-4-yl)ethyl]thiourea

• ChemBase ID: 109468
• Molecular Formular: C13H25N3OS
• Molecular Mass: 271.4221
• Monoisotopic Mass: 271.17183344
• SMILES: S=C(NCCN1CCOCC1)NC1CCCCC1
• Canonical SMILES: S=C(NC1CCCCC1)NCCN1CCOCC1
• InChI: InChI=1S/C13H25N3OS/c18-13(15-12-4-2-1-3-5-12)14-6-7-16-8-10-17-11-9-16/h12H,1-11H2,(H2,14,15,18)
• InChIKey: AKYYGBUVZFGJNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-3-[2-(morpholin-4-yl)ethyl]thiourea; 3-cyclohexyl-1-[2-(morpholin-4-yl)ethyl]thiourea
• IUPAC Traditional name: 1-cyclohexyl-3-[2-(morpholin-4-yl)ethyl]thiourea; 3-cyclohexyl-1-[2-(morpholin-4-yl)ethyl]thiourea
• Synonyms: 1-CYCLOHEXYL-3-(2-MORPHOLINYL)-(4)-ETHYLTHIUREA; 1-Cyclohexyl-3-(2-morpholinoethyl)-2-thiourea; 1-Cyclohexyl-3-(2-morpholinoethyl)thiourea; N-环己基-N'-[2-(4-吗啉基)乙基]-硫脲

Database IDs

• CAS Number: 21545-54-0
• EC Number: 244-436-1
• MDL Number: MFCD00006179
• PubChem SID: 24892316; 162096255
• PubChem CID: 688351

CALCULATED PROPERTIES

• Acid pKa: 13.318874
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7936804
• LogD (pH = 7.4): 1.5461811
• Log P: 1.5728024
• Molar Refractivity: 79.0347 cm^3
• Polarizability: 31.144558 Å^3
• Polar Surface Area: 36.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-126 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... EPHX2(2053)mouse ... Ephx2(13850)

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H25N3OS

DETAILS

MP Biomedicals - 05211161

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C106607

Packaging
5 g in glass bottle