1-methyl-3-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]thiourea

C9H14N4OS — CID 13103490

IUPAC1-methyl-3-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]thiourea
SMILESCNC(=S)NCCn1nc(C)ccc1=O
InChIInChI=1S/C9H14N4OS/c1-7-3-4-8(14)13(12-7)6-5-11-9(15)10-2/h3-4H,5-6H2,1-2H3,(H2,10,11,15)
InChIKeyWRGQWADKCCXWIB-UHFFFAOYSA-N
MW226.30 g/mol
LogP-0.35
Rot. Bonds3

About 1-methyl-3-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]thiourea

1-methyl-3-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]thiourea (PubChem CID 13103490) has the molecular formula C9H14N4OS and a molecular weight of 226.30 g/mol. Its IUPAC name is 1-methyl-3-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]thiourea
PubChem CID13103490
Molecular FormulaC9H14N4OS
Molecular Weight226.30 g/mol
Exact Mass226.09
IUPAC Name1-methyl-3-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]thiourea
SMILESCNC(=S)NCCn1nc(C)ccc1=O
InChIInChI=1S/C9H14N4OS/c1-7-3-4-8(14)13(12-7)6-5-11-9(15)10-2/h3-4H,5-6H2,1-2H3,(H2,10,11,15)
InChIKeyWRGQWADKCCXWIB-UHFFFAOYSA-N
XLogP-0.35
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-methyl-3-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]thiourea?
The IUPAC name of 1-methyl-3-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]thiourea (CID 13103490) is 1-methyl-3-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]thiourea.
What is the SMILES notation for 1-methyl-3-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]thiourea?
The canonical SMILES for 1-methyl-3-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]thiourea is CNC(=S)NCCn1nc(C)ccc1=O.
What is the InChIKey of 1-methyl-3-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]thiourea?
The InChIKey is WRGQWADKCCXWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4OS/c1-7-3-4-8(14)13(12-7)6-5-11-9(15)10-2/h3-4H,5-6H2,1-2H3,(H2,10,11,15).
What are the key properties of 1-methyl-3-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]thiourea?
1-methyl-3-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]thiourea has a molecular weight of 226.30 g/mol, XLogP of -0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]thiourea is sourced from PubChem (CID 13103490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).