2-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanethioamide

C10H13F3N4OS — CID 103369002

IUPAC2-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanethioamide
SMILESCN(C)c1cnn(CC(C(N)=S)C(F)(F)F)c(=O)c1
InChIInChI=1S/C10H13F3N4OS/c1-16(2)6-3-8(18)17(15-4-6)5-7(9(14)19)10(11,12)13/h3-4,7H,5H2,1-2H3,(H2,14,19)
InChIKeyUHLXJVLOKOFGBO-UHFFFAOYSA-N
MW294.30 g/mol
LogP0.77
Rot. Bonds4

About 2-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanethioamide

2-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanethioamide (PubChem CID 103369002) has the molecular formula C10H13F3N4OS and a molecular weight of 294.30 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanethioamide.

Molecular Properties

Compound Name2-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanethioamide
PubChem CID103369002
Molecular FormulaC10H13F3N4OS
Molecular Weight294.30 g/mol
Exact Mass294.08
IUPAC Name2-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanethioamide
SMILESCN(C)c1cnn(CC(C(N)=S)C(F)(F)F)c(=O)c1
InChIInChI=1S/C10H13F3N4OS/c1-16(2)6-3-8(18)17(15-4-6)5-7(9(14)19)10(11,12)13/h3-4,7H,5H2,1-2H3,(H2,14,19)
InChIKeyUHLXJVLOKOFGBO-UHFFFAOYSA-N
XLogP0.77
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 50.77
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-[2-(Aminomethyl)-3,3,3-trifluoropropyl]-5-(dimethylamino)pyridazin-3-one
CID 103366653
2-[2-(Aminomethyl)-3,3,3-trifluoropropyl]-5-[ethyl(methyl)amino]pyridazin-3-one
CID 103366657
2-[2-(Aminomethyl)-3,3,3-trifluoropropyl]-5-(diethylamino)pyridazin-3-one
CID 103366658
2-[2-(Aminomethyl)-3,3,3-trifluoropropyl]-5-[methyl(propyl)amino]pyridazin-3-one
CID 103366659
3,3,3-Trifluoro-2-[(6-oxopyridazin-1-yl)methyl]propanethioamide
CID 103368928
3,3,3-Trifluoro-2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanethioamide
CID 103369001
2-[[4-[Ethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanethioamide
CID 103369003
2-[[4-(Diethylamino)-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanethioamide
CID 103369004
3,3,3-Trifluoro-2-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]propanethioamide
CID 103369005
3,3,3-Trifluoro-2-[(4-methyl-6-oxopyridazin-1-yl)methyl]propanethioamide
CID 106548702
4-[4-[Ethyl(methyl)amino]-6-oxopyridazin-1-yl]butanethioamide
CID 113579544
3-[4-(Diethylamino)-6-oxopyridazin-1-yl]propanethioamide
CID 113579545

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanethioamide?
The IUPAC name of 2-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanethioamide (CID 103369002) is 2-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanethioamide.
What is the SMILES notation for 2-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanethioamide?
The canonical SMILES for 2-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanethioamide is CN(C)c1cnn(CC(C(N)=S)C(F)(F)F)c(=O)c1.
What is the InChIKey of 2-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanethioamide?
The InChIKey is UHLXJVLOKOFGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4OS/c1-16(2)6-3-8(18)17(15-4-6)5-7(9(14)19)10(11,12)13/h3-4,7H,5H2,1-2H3,(H2,14,19).
What are the key properties of 2-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanethioamide?
2-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanethioamide has a molecular weight of 294.30 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanethioamide is sourced from PubChem (CID 103369002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).