3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propanethioamide

C14H15N3OS — CID 15571568

IUPAC3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propanethioamide
SMILESCc1ccc(-c2ccc(=O)n(CCC(N)=S)n2)cc1
InChIInChI=1S/C14H15N3OS/c1-10-2-4-11(5-3-10)12-6-7-14(18)17(16-12)9-8-13(15)19/h2-7H,8-9H2,1H3,(H2,15,19)
InChIKeySOSSVZXJZACBDI-UHFFFAOYSA-N
MW273.36 g/mol
LogP1.89
Rot. Bonds4

About 3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propanethioamide

3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propanethioamide (PubChem CID 15571568) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propanethioamide.

Molecular Properties

Compound Name3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propanethioamide
PubChem CID15571568
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propanethioamide
SMILESCc1ccc(-c2ccc(=O)n(CCC(N)=S)n2)cc1
InChIInChI=1S/C14H15N3OS/c1-10-2-4-11(5-3-10)12-6-7-14(18)17(16-12)9-8-13(15)19/h2-7H,8-9H2,1H3,(H2,15,19)
InChIKeySOSSVZXJZACBDI-UHFFFAOYSA-N
XLogP1.89
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butan-2-yl-4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885644
N-(4-methylphenyl)-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide
CID 91061296
2-ethyl-6-(4-methylphenyl)-3-oxopyridazine-4-carbothioamide
CID 82444750
3-(6-oxo-3-phenylpyridazin-1-yl)propanoic acid
CID 4086163
2-methyl-6-(4-methylphenyl)pyridazin-3-one
CID 7027991
N-methyl-4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-phenylbutanamide
CID 16885772
3-[3-(3-methylphenyl)-6-oxopyridazin-1-yl]propanoic acid
CID 56770644
4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-(1-phenylethyl)butanamide
CID 16885773
N-(2,3-dimethylcyclohexyl)-3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propanamide
CID 4136100
N-(2,3-dimethylphenyl)-4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885730
N-(3-methyl-1,2-oxazol-5-yl)-4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885784
4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)butanamide
CID 16885732

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propanethioamide?
The IUPAC name of 3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propanethioamide (CID 15571568) is 3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propanethioamide.
What is the SMILES notation for 3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propanethioamide?
The canonical SMILES for 3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propanethioamide is Cc1ccc(-c2ccc(=O)n(CCC(N)=S)n2)cc1.
What is the InChIKey of 3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propanethioamide?
The InChIKey is SOSSVZXJZACBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-10-2-4-11(5-3-10)12-6-7-14(18)17(16-12)9-8-13(15)19/h2-7H,8-9H2,1H3,(H2,15,19).
What are the key properties of 3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propanethioamide?
3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propanethioamide has a molecular weight of 273.36 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propanethioamide is sourced from PubChem (CID 15571568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).