1-butyl-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]thiourea

C16H20N4S2 — CID 155525580

IUPAC1-butyl-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]thiourea
SMILESCCCCNC(=S)NCc1cnc2scc(C#CC3CC3)n12
InChIInChI=1S/C16H20N4S2/c1-2-3-8-17-15(21)18-9-14-10-19-16-20(14)13(11-22-16)7-6-12-4-5-12/h10-12H,2-5,8-9H2,1H3,(H2,17,18,21)
InChIKeyLEDNBIWQGAXVFZ-UHFFFAOYSA-N
MW332.50 g/mol
LogP2.92
Rot. Bonds5

About 1-butyl-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]thiourea

1-butyl-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]thiourea (PubChem CID 155525580) has the molecular formula C16H20N4S2 and a molecular weight of 332.50 g/mol. Its IUPAC name is 1-butyl-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]thiourea.

Molecular Properties

Compound Name1-butyl-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]thiourea
PubChem CID155525580
Molecular FormulaC16H20N4S2
Molecular Weight332.50 g/mol
Exact Mass332.11
IUPAC Name1-butyl-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]thiourea
SMILESCCCCNC(=S)NCc1cnc2scc(C#CC3CC3)n12
InChIInChI=1S/C16H20N4S2/c1-2-3-8-17-15(21)18-9-14-10-19-16-20(14)13(11-22-16)7-6-12-4-5-12/h10-12H,2-5,8-9H2,1H3,(H2,17,18,21)
InChIKeyLEDNBIWQGAXVFZ-UHFFFAOYSA-N
XLogP2.92
TPSA41.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.50
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]thiourea?
The IUPAC name of 1-butyl-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]thiourea (CID 155525580) is 1-butyl-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]thiourea.
What is the SMILES notation for 1-butyl-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]thiourea?
The canonical SMILES for 1-butyl-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]thiourea is CCCCNC(=S)NCc1cnc2scc(C#CC3CC3)n12.
What is the InChIKey of 1-butyl-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]thiourea?
The InChIKey is LEDNBIWQGAXVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4S2/c1-2-3-8-17-15(21)18-9-14-10-19-16-20(14)13(11-22-16)7-6-12-4-5-12/h10-12H,2-5,8-9H2,1H3,(H2,17,18,21).
What are the key properties of 1-butyl-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]thiourea?
1-butyl-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]thiourea has a molecular weight of 332.50 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]thiourea is sourced from PubChem (CID 155525580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).