2-[1-[(3-methoxy-6-oxopyridazin-1-yl)methyl]cyclopropyl]ethanethioamide

C11H15N3O2S — CID 105061824

IUPAC2-[1-[(3-methoxy-6-oxopyridazin-1-yl)methyl]cyclopropyl]ethanethioamide
SMILESCOc1ccc(=O)n(CC2(CC(N)=S)CC2)n1
InChIInChI=1S/C11H15N3O2S/c1-16-9-2-3-10(15)14(13-9)7-11(4-5-11)6-8(12)17/h2-3H,4-7H2,1H3,(H2,12,17)
InChIKeyPSEGZTLMTJHHMG-UHFFFAOYSA-N
MW253.33 g/mol
LogP0.71
Rot. Bonds5

About 2-[1-[(3-methoxy-6-oxopyridazin-1-yl)methyl]cyclopropyl]ethanethioamide

2-[1-[(3-methoxy-6-oxopyridazin-1-yl)methyl]cyclopropyl]ethanethioamide (PubChem CID 105061824) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is 2-[1-[(3-methoxy-6-oxopyridazin-1-yl)methyl]cyclopropyl]ethanethioamide.

Molecular Properties

Compound Name2-[1-[(3-methoxy-6-oxopyridazin-1-yl)methyl]cyclopropyl]ethanethioamide
PubChem CID105061824
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name2-[1-[(3-methoxy-6-oxopyridazin-1-yl)methyl]cyclopropyl]ethanethioamide
SMILESCOc1ccc(=O)n(CC2(CC(N)=S)CC2)n1
InChIInChI=1S/C11H15N3O2S/c1-16-9-2-3-10(15)14(13-9)7-11(4-5-11)6-8(12)17/h2-3H,4-7H2,1H3,(H2,12,17)
InChIKeyPSEGZTLMTJHHMG-UHFFFAOYSA-N
XLogP0.71
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(6-Oxopyridazin-1-yl)methyl]cyclopropyl]ethanethioamide
CID 65496405
2-[[1-(2-Aminoethyl)cyclopropyl]methyl]-6-methoxypyridazin-3-one
CID 105061513
3-(3-Methoxy-6-oxopyridazin-1-yl)propanethioamide
CID 105061798
4-(3-Methoxy-6-oxopyridazin-1-yl)-2,2-dimethylbutanethioamide
CID 105061804
5-(3-Methoxy-6-oxopyridazin-1-yl)pentanethioamide
CID 105061807
3-(3-Methoxy-6-oxopyridazin-1-yl)-2-methylpropanethioamide
CID 105061808
4-(3-Methoxy-6-oxopyridazin-1-yl)butanethioamide
CID 105061816
5-(3-Methoxy-6-oxopyridazin-1-yl)-2,2-dimethylpentanethioamide
CID 105061822

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-methoxy-6-oxopyridazin-1-yl)methyl]cyclopropyl]ethanethioamide?
The IUPAC name of 2-[1-[(3-methoxy-6-oxopyridazin-1-yl)methyl]cyclopropyl]ethanethioamide (CID 105061824) is 2-[1-[(3-methoxy-6-oxopyridazin-1-yl)methyl]cyclopropyl]ethanethioamide.
What is the SMILES notation for 2-[1-[(3-methoxy-6-oxopyridazin-1-yl)methyl]cyclopropyl]ethanethioamide?
The canonical SMILES for 2-[1-[(3-methoxy-6-oxopyridazin-1-yl)methyl]cyclopropyl]ethanethioamide is COc1ccc(=O)n(CC2(CC(N)=S)CC2)n1.
What is the InChIKey of 2-[1-[(3-methoxy-6-oxopyridazin-1-yl)methyl]cyclopropyl]ethanethioamide?
The InChIKey is PSEGZTLMTJHHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-16-9-2-3-10(15)14(13-9)7-11(4-5-11)6-8(12)17/h2-3H,4-7H2,1H3,(H2,12,17).
What are the key properties of 2-[1-[(3-methoxy-6-oxopyridazin-1-yl)methyl]cyclopropyl]ethanethioamide?
2-[1-[(3-methoxy-6-oxopyridazin-1-yl)methyl]cyclopropyl]ethanethioamide has a molecular weight of 253.33 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-methoxy-6-oxopyridazin-1-yl)methyl]cyclopropyl]ethanethioamide is sourced from PubChem (CID 105061824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).