2-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanethioamide

C10H12F3N3O2S — CID 103368938

IUPAC2-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanethioamide
SMILESCc1c(C)c(=O)n(CC(C(N)=S)C(F)(F)F)[nH]c1=O
InChIInChI=1S/C10H12F3N3O2S/c1-4-5(2)9(18)16(15-8(4)17)3-6(7(14)19)10(11,12)13/h6H,3H2,1-2H3,(H2,14,19)(H,15,17)
InChIKeyBMSPYDYRUNTCRK-UHFFFAOYSA-N
MW295.29 g/mol
LogP0.62
Rot. Bonds3

About 2-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanethioamide

2-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanethioamide (PubChem CID 103368938) has the molecular formula C10H12F3N3O2S and a molecular weight of 295.29 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanethioamide.

Molecular Properties

Compound Name2-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanethioamide
PubChem CID103368938
Molecular FormulaC10H12F3N3O2S
Molecular Weight295.29 g/mol
Exact Mass295.06
IUPAC Name2-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanethioamide
SMILESCc1c(C)c(=O)n(CC(C(N)=S)C(F)(F)F)[nH]c1=O
InChIInChI=1S/C10H12F3N3O2S/c1-4-5(2)9(18)16(15-8(4)17)3-6(7(14)19)10(11,12)13/h6H,3H2,1-2H3,(H2,14,19)(H,15,17)
InChIKeyBMSPYDYRUNTCRK-UHFFFAOYSA-N
XLogP0.62
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 50.62
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 2-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanethioamide?
The IUPAC name of 2-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanethioamide (CID 103368938) is 2-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanethioamide.
What is the SMILES notation for 2-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanethioamide?
The canonical SMILES for 2-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanethioamide is Cc1c(C)c(=O)n(CC(C(N)=S)C(F)(F)F)[nH]c1=O.
What is the InChIKey of 2-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanethioamide?
The InChIKey is BMSPYDYRUNTCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O2S/c1-4-5(2)9(18)16(15-8(4)17)3-6(7(14)19)10(11,12)13/h6H,3H2,1-2H3,(H2,14,19)(H,15,17).
What are the key properties of 2-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanethioamide?
2-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanethioamide has a molecular weight of 295.29 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanethioamide is sourced from PubChem (CID 103368938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).