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

C18H15ClN4S2 — CID 155511708

IUPAC1-(3-chlorophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]thiourea
SMILESS=C(NCc1cnc2scc(C#CC3CC3)n12)Nc1cccc(Cl)c1
InChIInChI=1S/C18H15ClN4S2/c19-13-2-1-3-14(8-13)22-17(24)20-9-16-10-21-18-23(16)15(11-25-18)7-6-12-4-5-12/h1-3,8,10-12H,4-5,9H2,(H2,20,22,24)
InChIKeyWLRATFYHLBGJRT-UHFFFAOYSA-N
MW386.93 g/mol
LogP4.30
Rot. Bonds3

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

1-(3-chlorophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]thiourea (PubChem CID 155511708) has the molecular formula C18H15ClN4S2 and a molecular weight of 386.93 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]thiourea
PubChem CID155511708
Molecular FormulaC18H15ClN4S2
Molecular Weight386.93 g/mol
Exact Mass386.04
IUPAC Name1-(3-chlorophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]thiourea
SMILESS=C(NCc1cnc2scc(C#CC3CC3)n12)Nc1cccc(Cl)c1
InChIInChI=1S/C18H15ClN4S2/c19-13-2-1-3-14(8-13)22-17(24)20-9-16-10-21-18-23(16)15(11-25-18)7-6-12-4-5-12/h1-3,8,10-12H,4-5,9H2,(H2,20,22,24)
InChIKeyWLRATFYHLBGJRT-UHFFFAOYSA-N
XLogP4.30
TPSA41.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.93
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(3-chlorophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]thiourea (CID 155511708) is 1-(3-chlorophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]thiourea is S=C(NCc1cnc2scc(C#CC3CC3)n12)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]thiourea?
The InChIKey is WLRATFYHLBGJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4S2/c19-13-2-1-3-14(8-13)22-17(24)20-9-16-10-21-18-23(16)15(11-25-18)7-6-12-4-5-12/h1-3,8,10-12H,4-5,9H2,(H2,20,22,24).
What are the key properties of 1-(3-chlorophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]thiourea?
1-(3-chlorophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]thiourea has a molecular weight of 386.93 g/mol, XLogP of 4.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]thiourea is sourced from PubChem (CID 155511708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).