(1,3-thiazol-2-yl)thiourea

• ChemBase ID: 91240
• Molecular Formular: C4H5N3S2
• Molecular Mass: 159.2326
• Monoisotopic Mass: 158.99248918
• SMILES: n1c(NC(=S)N)scc1
• Canonical SMILES: NC(=S)Nc1nccs1
• InChI: InChI=1S/C4H5N3S2/c5-3(8)7-4-6-1-2-9-4/h1-2H,(H3,5,6,7,8)
• InChIKey: LOCOYCNSPKQNRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,3-thiazol-2-yl)thiourea
• IUPAC Traditional name: 1,3-thiazol-2-ylthiourea
• Synonyms: 2-(Carbamothioylamino)-1,3-thiazole; 1-(1,3-Thiazol-2-yl)thiourea

Database IDs

• MDL Number: MFCD04971712
• PubChem SID: 162077944
• PubChem CID: 2771008

CALCULATED PROPERTIES

• Acid pKa: 10.932618
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.1103181
• LogD (pH = 7.4): 1.1102006
• Log P: 1.1103231
• Molar Refractivity: 42.2703 cm^3
• Polarizability: 15.678572 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold