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

C14H16N4OS — CID 12902604

IUPAC1-methyl-3-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]thiourea
SMILESCNC(=S)NCCn1nc(-c2ccccc2)ccc1=O
InChIInChI=1S/C14H16N4OS/c1-15-14(20)16-9-10-18-13(19)8-7-12(17-18)11-5-3-2-4-6-11/h2-8H,9-10H2,1H3,(H2,15,16,20)
InChIKeyFITMRJUKFPSAFX-UHFFFAOYSA-N
MW288.38 g/mol
LogP1.00
Rot. Bonds4

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

1-methyl-3-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]thiourea (PubChem CID 12902604) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is 1-methyl-3-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]thiourea
PubChem CID12902604
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name1-methyl-3-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]thiourea
SMILESCNC(=S)NCCn1nc(-c2ccccc2)ccc1=O
InChIInChI=1S/C14H16N4OS/c1-15-14(20)16-9-10-18-13(19)8-7-12(17-18)11-5-3-2-4-6-11/h2-8H,9-10H2,1H3,(H2,15,16,20)
InChIKeyFITMRJUKFPSAFX-UHFFFAOYSA-N
XLogP1.00
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methyl-3-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]thiourea?
The IUPAC name of 1-methyl-3-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]thiourea (CID 12902604) is 1-methyl-3-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]thiourea.
What is the SMILES notation for 1-methyl-3-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]thiourea?
The canonical SMILES for 1-methyl-3-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]thiourea is CNC(=S)NCCn1nc(-c2ccccc2)ccc1=O.
What is the InChIKey of 1-methyl-3-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]thiourea?
The InChIKey is FITMRJUKFPSAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-15-14(20)16-9-10-18-13(19)8-7-12(17-18)11-5-3-2-4-6-11/h2-8H,9-10H2,1H3,(H2,15,16,20).
What are the key properties of 1-methyl-3-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]thiourea?
1-methyl-3-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]thiourea has a molecular weight of 288.38 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]thiourea is sourced from PubChem (CID 12902604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).