1-(4-chlorophenyl)-3-(4-oxo-7-phenyl-5H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)thiourea

C18H12ClN5OS2 — CID 155813746

IUPAC1-(4-chlorophenyl)-3-(4-oxo-7-phenyl-5H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)thiourea
SMILESO=c1[nH]nc(-c2ccccc2)c2sc(NC(=S)Nc3ccc(Cl)cc3)nc12
InChIInChI=1S/C18H12ClN5OS2/c19-11-6-8-12(9-7-11)20-17(26)22-18-21-14-15(27-18)13(23-24-16(14)25)10-4-2-1-3-5-10/h1-9H,(H,24,25)(H2,20,21,22,26)
InChIKeyVJXDBVWGVOVIKR-UHFFFAOYSA-N
MW413.92 g/mol
LogP4.51
Rot. Bonds3

About 1-(4-chlorophenyl)-3-(4-oxo-7-phenyl-5H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)thiourea

1-(4-chlorophenyl)-3-(4-oxo-7-phenyl-5H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)thiourea (PubChem CID 155813746) has the molecular formula C18H12ClN5OS2 and a molecular weight of 413.92 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(4-oxo-7-phenyl-5H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(4-oxo-7-phenyl-5H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)thiourea
PubChem CID155813746
Molecular FormulaC18H12ClN5OS2
Molecular Weight413.92 g/mol
Exact Mass413.02
IUPAC Name1-(4-chlorophenyl)-3-(4-oxo-7-phenyl-5H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)thiourea
SMILESO=c1[nH]nc(-c2ccccc2)c2sc(NC(=S)Nc3ccc(Cl)cc3)nc12
InChIInChI=1S/C18H12ClN5OS2/c19-11-6-8-12(9-7-11)20-17(26)22-18-21-14-15(27-18)13(23-24-16(14)25)10-4-2-1-3-5-10/h1-9H,(H,24,25)(H2,20,21,22,26)
InChIKeyVJXDBVWGVOVIKR-UHFFFAOYSA-N
XLogP4.51
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.92
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(4-oxo-7-phenyl-5H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-(4-oxo-7-phenyl-5H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)thiourea (CID 155813746) is 1-(4-chlorophenyl)-3-(4-oxo-7-phenyl-5H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(4-oxo-7-phenyl-5H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(4-oxo-7-phenyl-5H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)thiourea is O=c1[nH]nc(-c2ccccc2)c2sc(NC(=S)Nc3ccc(Cl)cc3)nc12.
What is the InChIKey of 1-(4-chlorophenyl)-3-(4-oxo-7-phenyl-5H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)thiourea?
The InChIKey is VJXDBVWGVOVIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN5OS2/c19-11-6-8-12(9-7-11)20-17(26)22-18-21-14-15(27-18)13(23-24-16(14)25)10-4-2-1-3-5-10/h1-9H,(H,24,25)(H2,20,21,22,26).
What are the key properties of 1-(4-chlorophenyl)-3-(4-oxo-7-phenyl-5H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)thiourea?
1-(4-chlorophenyl)-3-(4-oxo-7-phenyl-5H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)thiourea has a molecular weight of 413.92 g/mol, XLogP of 4.51, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(4-oxo-7-phenyl-5H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)thiourea is sourced from PubChem (CID 155813746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).