1-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-1-propan-2-ylthiourea

C14H18N4OS — CID 88740573

IUPAC1-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-1-propan-2-ylthiourea
SMILESCC(C)N(C(N)=S)c1ccc(C2=NNC(=O)CC2)cc1
InChIInChI=1S/C14H18N4OS/c1-9(2)18(14(15)20)11-5-3-10(4-6-11)12-7-8-13(19)17-16-12/h3-6,9H,7-8H2,1-2H3,(H2,15,20)(H,17,19)
InChIKeyLMEOXPNENPJMHW-UHFFFAOYSA-N
MW290.39 g/mol
LogP1.76
Rot. Bonds3

About 1-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-1-propan-2-ylthiourea

1-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-1-propan-2-ylthiourea (PubChem CID 88740573) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is 1-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-1-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-1-propan-2-ylthiourea
PubChem CID88740573
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Name1-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-1-propan-2-ylthiourea
SMILESCC(C)N(C(N)=S)c1ccc(C2=NNC(=O)CC2)cc1
InChIInChI=1S/C14H18N4OS/c1-9(2)18(14(15)20)11-5-3-10(4-6-11)12-7-8-13(19)17-16-12/h3-6,9H,7-8H2,1-2H3,(H2,15,20)(H,17,19)
InChIKeyLMEOXPNENPJMHW-UHFFFAOYSA-N
XLogP1.76
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-1-propan-2-ylthiourea?
The IUPAC name of 1-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-1-propan-2-ylthiourea (CID 88740573) is 1-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-1-propan-2-ylthiourea.
What is the SMILES notation for 1-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-1-propan-2-ylthiourea?
The canonical SMILES for 1-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-1-propan-2-ylthiourea is CC(C)N(C(N)=S)c1ccc(C2=NNC(=O)CC2)cc1.
What is the InChIKey of 1-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-1-propan-2-ylthiourea?
The InChIKey is LMEOXPNENPJMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-9(2)18(14(15)20)11-5-3-10(4-6-11)12-7-8-13(19)17-16-12/h3-6,9H,7-8H2,1-2H3,(H2,15,20)(H,17,19).
What are the key properties of 1-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-1-propan-2-ylthiourea?
1-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-1-propan-2-ylthiourea has a molecular weight of 290.39 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-1-propan-2-ylthiourea is sourced from PubChem (CID 88740573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).