1-[4-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]-3-pyridin-3-ylthiourea

C22H21N7OS — CID 73054495

IUPAC1-[4-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]-3-pyridin-3-ylthiourea
SMILESS=C(Nc1ccc(-c2cc(N3CCOCC3)c3nccn3n2)cc1)Nc1cccnc1
InChIInChI=1S/C22H21N7OS/c31-22(26-18-2-1-7-23-15-18)25-17-5-3-16(4-6-17)19-14-20(28-10-12-30-13-11-28)21-24-8-9-29(21)27-19/h1-9,14-15H,10-13H2,(H2,25,26,31)
InChIKeyBZMGEBGNOCMVSW-UHFFFAOYSA-N
MW431.53 g/mol
LogP3.44
Rot. Bonds4

About 1-[4-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]-3-pyridin-3-ylthiourea

1-[4-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]-3-pyridin-3-ylthiourea (PubChem CID 73054495) has the molecular formula C22H21N7OS and a molecular weight of 431.53 g/mol. Its IUPAC name is 1-[4-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-[4-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]-3-pyridin-3-ylthiourea
PubChem CID73054495
Molecular FormulaC22H21N7OS
Molecular Weight431.53 g/mol
Exact Mass431.15
IUPAC Name1-[4-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]-3-pyridin-3-ylthiourea
SMILESS=C(Nc1ccc(-c2cc(N3CCOCC3)c3nccn3n2)cc1)Nc1cccnc1
InChIInChI=1S/C22H21N7OS/c31-22(26-18-2-1-7-23-15-18)25-17-5-3-16(4-6-17)19-14-20(28-10-12-30-13-11-28)21-24-8-9-29(21)27-19/h1-9,14-15H,10-13H2,(H2,25,26,31)
InChIKeyBZMGEBGNOCMVSW-UHFFFAOYSA-N
XLogP3.44
TPSA79.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]-3-pyridin-3-ylthiourea?
The IUPAC name of 1-[4-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]-3-pyridin-3-ylthiourea (CID 73054495) is 1-[4-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-[4-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-[4-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]-3-pyridin-3-ylthiourea is S=C(Nc1ccc(-c2cc(N3CCOCC3)c3nccn3n2)cc1)Nc1cccnc1.
What is the InChIKey of 1-[4-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]-3-pyridin-3-ylthiourea?
The InChIKey is BZMGEBGNOCMVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7OS/c31-22(26-18-2-1-7-23-15-18)25-17-5-3-16(4-6-17)19-14-20(28-10-12-30-13-11-28)21-24-8-9-29(21)27-19/h1-9,14-15H,10-13H2,(H2,25,26,31).
What are the key properties of 1-[4-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]-3-pyridin-3-ylthiourea?
1-[4-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]-3-pyridin-3-ylthiourea has a molecular weight of 431.53 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]-3-pyridin-3-ylthiourea is sourced from PubChem (CID 73054495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).