N,2-dimethyl-3-(6-oxopyridazin-1-yl)propanethioamide

C9H13N3OS — CID 12787575

IUPACN,2-dimethyl-3-(6-oxopyridazin-1-yl)propanethioamide
SMILESCNC(=S)C(C)Cn1ncccc1=O
InChIInChI=1S/C9H13N3OS/c1-7(9(14)10-2)6-12-8(13)4-3-5-11-12/h3-5,7H,6H2,1-2H3,(H,10,14)
InChIKeyUCLGEWHAFZGPAP-UHFFFAOYSA-N
MW211.29 g/mol
LogP0.43
Rot. Bonds3

About N,2-dimethyl-3-(6-oxopyridazin-1-yl)propanethioamide

N,2-dimethyl-3-(6-oxopyridazin-1-yl)propanethioamide (PubChem CID 12787575) has the molecular formula C9H13N3OS and a molecular weight of 211.29 g/mol. Its IUPAC name is N,2-dimethyl-3-(6-oxopyridazin-1-yl)propanethioamide.

Molecular Properties

Compound NameN,2-dimethyl-3-(6-oxopyridazin-1-yl)propanethioamide
PubChem CID12787575
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC NameN,2-dimethyl-3-(6-oxopyridazin-1-yl)propanethioamide
SMILESCNC(=S)C(C)Cn1ncccc1=O
InChIInChI=1S/C9H13N3OS/c1-7(9(14)10-2)6-12-8(13)4-3-5-11-12/h3-5,7H,6H2,1-2H3,(H,10,14)
InChIKeyUCLGEWHAFZGPAP-UHFFFAOYSA-N
XLogP0.43
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 50.43
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

3-(6-Oxopyridazin-1(6H)-yl)propanethioamide
CID 12787569
N-methyl-3-(6-oxopyridazin-1-yl)propanethioamide
CID 12787570
3-(6-Oxopyridazin-1-yl)butanethioamide
CID 12787572
N-methyl-3-(6-oxopyridazin-1-yl)butanethioamide
CID 12787574
2-Methyl-3-(6-oxopyridazin-1-yl)propanethioamide
CID 12787573
3,3,3-Trifluoro-2-[(6-oxopyridazin-1-yl)methyl]propanethioamide
CID 103368928
3-Methyl-3-(6-oxopyridazin-1-yl)butanethioamide
CID 57085789
2-[2-(2-Methylpropylamino)ethyl]pyridazin-3-one
CID 62849092
5-(6-Oxopyridazin-1-yl)pentanethioamide
CID 62849428
2-[3-(2-Methylpropylamino)propyl]pyridazin-3-one
CID 62849445
2-[4-(Methylamino)butyl]pyridazin-3-one
CID 62849447
2-[3-(Tert-butylamino)propyl]pyridazin-3-one
CID 62849615

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-3-(6-oxopyridazin-1-yl)propanethioamide?
The IUPAC name of N,2-dimethyl-3-(6-oxopyridazin-1-yl)propanethioamide (CID 12787575) is N,2-dimethyl-3-(6-oxopyridazin-1-yl)propanethioamide.
What is the SMILES notation for N,2-dimethyl-3-(6-oxopyridazin-1-yl)propanethioamide?
The canonical SMILES for N,2-dimethyl-3-(6-oxopyridazin-1-yl)propanethioamide is CNC(=S)C(C)Cn1ncccc1=O.
What is the InChIKey of N,2-dimethyl-3-(6-oxopyridazin-1-yl)propanethioamide?
The InChIKey is UCLGEWHAFZGPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS/c1-7(9(14)10-2)6-12-8(13)4-3-5-11-12/h3-5,7H,6H2,1-2H3,(H,10,14).
What are the key properties of N,2-dimethyl-3-(6-oxopyridazin-1-yl)propanethioamide?
N,2-dimethyl-3-(6-oxopyridazin-1-yl)propanethioamide has a molecular weight of 211.29 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-3-(6-oxopyridazin-1-yl)propanethioamide is sourced from PubChem (CID 12787575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).