3,3,3-trifluoro-2-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]propanethioamide

C12H17F3N4OS — CID 103369005

IUPAC3,3,3-trifluoro-2-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]propanethioamide
SMILESCCCN(C)c1cnn(CC(C(N)=S)C(F)(F)F)c(=O)c1
InChIInChI=1S/C12H17F3N4OS/c1-3-4-18(2)8-5-10(20)19(17-6-8)7-9(11(16)21)12(13,14)15/h5-6,9H,3-4,7H2,1-2H3,(H2,16,21)
InChIKeyLMMZRRNRJZKXTB-UHFFFAOYSA-N
MW322.36 g/mol
LogP1.55
Rot. Bonds6

About 3,3,3-trifluoro-2-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]propanethioamide

3,3,3-trifluoro-2-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]propanethioamide (PubChem CID 103369005) has the molecular formula C12H17F3N4OS and a molecular weight of 322.36 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]propanethioamide
PubChem CID103369005
Molecular FormulaC12H17F3N4OS
Molecular Weight322.36 g/mol
Exact Mass322.11
IUPAC Name3,3,3-trifluoro-2-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]propanethioamide
SMILESCCCN(C)c1cnn(CC(C(N)=S)C(F)(F)F)c(=O)c1
InChIInChI=1S/C12H17F3N4OS/c1-3-4-18(2)8-5-10(20)19(17-6-8)7-9(11(16)21)12(13,14)15/h5-6,9H,3-4,7H2,1-2H3,(H2,16,21)
InChIKeyLMMZRRNRJZKXTB-UHFFFAOYSA-N
XLogP1.55
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.55
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-pyrrolidin-1-ylpyridazin-3-one
CID 103366652
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-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanethioamide
CID 103369001
2-[[4-(Dimethylamino)-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanethioamide
CID 103369002
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-6-oxopyridazin-1-yl)methyl]propanethioamide
CID 106548702
2-(3-Amino-2-methylpropyl)-5-(diethylamino)pyridazin-3-one
CID 113579300
5-(Dimethylamino)-2-[3-(2-methylpropylamino)propyl]pyridazin-3-one
CID 113579434

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]propanethioamide (CID 103369005) is 3,3,3-trifluoro-2-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]propanethioamide is CCCN(C)c1cnn(CC(C(N)=S)C(F)(F)F)c(=O)c1.
What is the InChIKey of 3,3,3-trifluoro-2-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]propanethioamide?
The InChIKey is LMMZRRNRJZKXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4OS/c1-3-4-18(2)8-5-10(20)19(17-6-8)7-9(11(16)21)12(13,14)15/h5-6,9H,3-4,7H2,1-2H3,(H2,16,21).
What are the key properties of 3,3,3-trifluoro-2-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]propanethioamide?
3,3,3-trifluoro-2-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]propanethioamide has a molecular weight of 322.36 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]propanethioamide is sourced from PubChem (CID 103369005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).