2-[1-[(4-methyl-6-oxopyridazin-1-yl)methyl]cyclopropyl]ethanethioamide

C11H15N3OS — CID 106548732

IUPAC2-[1-[(4-methyl-6-oxopyridazin-1-yl)methyl]cyclopropyl]ethanethioamide
SMILESCc1cnn(CC2(CC(N)=S)CC2)c(=O)c1
InChIInChI=1S/C11H15N3OS/c1-8-4-10(15)14(13-6-8)7-11(2-3-11)5-9(12)16/h4,6H,2-3,5,7H2,1H3,(H2,12,16)
InChIKeyXKKVZCNUAFEEQX-UHFFFAOYSA-N
MW237.33 g/mol
LogP1.01
Rot. Bonds4

About 2-[1-[(4-methyl-6-oxopyridazin-1-yl)methyl]cyclopropyl]ethanethioamide

2-[1-[(4-methyl-6-oxopyridazin-1-yl)methyl]cyclopropyl]ethanethioamide (PubChem CID 106548732) has the molecular formula C11H15N3OS and a molecular weight of 237.33 g/mol. Its IUPAC name is 2-[1-[(4-methyl-6-oxopyridazin-1-yl)methyl]cyclopropyl]ethanethioamide.

Molecular Properties

Compound Name2-[1-[(4-methyl-6-oxopyridazin-1-yl)methyl]cyclopropyl]ethanethioamide
PubChem CID106548732
Molecular FormulaC11H15N3OS
Molecular Weight237.33 g/mol
Exact Mass237.09
IUPAC Name2-[1-[(4-methyl-6-oxopyridazin-1-yl)methyl]cyclopropyl]ethanethioamide
SMILESCc1cnn(CC2(CC(N)=S)CC2)c(=O)c1
InChIInChI=1S/C11H15N3OS/c1-8-4-10(15)14(13-6-8)7-11(2-3-11)5-9(12)16/h4,6H,2-3,5,7H2,1H3,(H2,12,16)
InChIKeyXKKVZCNUAFEEQX-UHFFFAOYSA-N
XLogP1.01
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.33
LogP ≤ 51.01
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

2,2-Dimethyl-5-(6-oxopyridazin-1-yl)pentanethioamide
CID 65259550
2-[1-[(6-Oxopyridazin-1-yl)methyl]cyclopropyl]ethanethioamide
CID 65496405
2-[[1-(2-Aminoethyl)cyclopropyl]methyl]-5-methylpyridazin-3-one
CID 106548366
5-(4-Methyl-6-oxopyridazin-1-yl)pentanethioamide
CID 106548716
4-(4-Methyl-6-oxopyridazin-1-yl)butanethioamide
CID 106548721
3-(4-Methyl-6-oxopyridazin-1-yl)propanethioamide
CID 106548723
2,2-Dimethyl-5-(4-methyl-6-oxopyridazin-1-yl)pentanethioamide
CID 106548724
2,2-Dimethyl-4-(4-methyl-6-oxopyridazin-1-yl)butanethioamide
CID 106548731
2-[1-[[4-(Dimethylamino)-6-oxopyridazin-1-yl]methyl]cyclopropyl]ethanethioamide
CID 114395788
2-[1-[[4-[Ethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]cyclopropyl]ethanethioamide
CID 114395824
2-[1-[[4-(Diethylamino)-6-oxopyridazin-1-yl]methyl]cyclopropyl]ethanethioamide
CID 114395831
2-[1-[[4-[Methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]cyclopropyl]ethanethioamide
CID 114395842

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-methyl-6-oxopyridazin-1-yl)methyl]cyclopropyl]ethanethioamide?
The IUPAC name of 2-[1-[(4-methyl-6-oxopyridazin-1-yl)methyl]cyclopropyl]ethanethioamide (CID 106548732) is 2-[1-[(4-methyl-6-oxopyridazin-1-yl)methyl]cyclopropyl]ethanethioamide.
What is the SMILES notation for 2-[1-[(4-methyl-6-oxopyridazin-1-yl)methyl]cyclopropyl]ethanethioamide?
The canonical SMILES for 2-[1-[(4-methyl-6-oxopyridazin-1-yl)methyl]cyclopropyl]ethanethioamide is Cc1cnn(CC2(CC(N)=S)CC2)c(=O)c1.
What is the InChIKey of 2-[1-[(4-methyl-6-oxopyridazin-1-yl)methyl]cyclopropyl]ethanethioamide?
The InChIKey is XKKVZCNUAFEEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3OS/c1-8-4-10(15)14(13-6-8)7-11(2-3-11)5-9(12)16/h4,6H,2-3,5,7H2,1H3,(H2,12,16).
What are the key properties of 2-[1-[(4-methyl-6-oxopyridazin-1-yl)methyl]cyclopropyl]ethanethioamide?
2-[1-[(4-methyl-6-oxopyridazin-1-yl)methyl]cyclopropyl]ethanethioamide has a molecular weight of 237.33 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-methyl-6-oxopyridazin-1-yl)methyl]cyclopropyl]ethanethioamide is sourced from PubChem (CID 106548732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).