5,6-dimethyl-3-(1,1,1-trifluoropropan-2-yloxy)pyridazine-4-carbothioamide

C10H12F3N3OS — CID 66274589

IUPAC5,6-dimethyl-3-(1,1,1-trifluoropropan-2-yloxy)pyridazine-4-carbothioamide
SMILESCc1nnc(OC(C)C(F)(F)F)c(C(N)=S)c1C
InChIInChI=1S/C10H12F3N3OS/c1-4-5(2)15-16-9(7(4)8(14)18)17-6(3)10(11,12)13/h6H,1-3H3,(H2,14,18)
InChIKeyMPAWFRANNWKZKS-UHFFFAOYSA-N
MW279.29 g/mol
LogP2.06
Rot. Bonds3

About 5,6-dimethyl-3-(1,1,1-trifluoropropan-2-yloxy)pyridazine-4-carbothioamide

5,6-dimethyl-3-(1,1,1-trifluoropropan-2-yloxy)pyridazine-4-carbothioamide (PubChem CID 66274589) has the molecular formula C10H12F3N3OS and a molecular weight of 279.29 g/mol. Its IUPAC name is 5,6-dimethyl-3-(1,1,1-trifluoropropan-2-yloxy)pyridazine-4-carbothioamide.

Molecular Properties

Compound Name5,6-dimethyl-3-(1,1,1-trifluoropropan-2-yloxy)pyridazine-4-carbothioamide
PubChem CID66274589
Molecular FormulaC10H12F3N3OS
Molecular Weight279.29 g/mol
Exact Mass279.07
IUPAC Name5,6-dimethyl-3-(1,1,1-trifluoropropan-2-yloxy)pyridazine-4-carbothioamide
SMILESCc1nnc(OC(C)C(F)(F)F)c(C(N)=S)c1C
InChIInChI=1S/C10H12F3N3OS/c1-4-5(2)15-16-9(7(4)8(14)18)17-6(3)10(11,12)13/h6H,1-3H3,(H2,14,18)
InChIKeyMPAWFRANNWKZKS-UHFFFAOYSA-N
XLogP2.06
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.06
H-Bond Donors ≤ 51
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 5,6-dimethyl-3-(1,1,1-trifluoropropan-2-yloxy)pyridazine-4-carbothioamide?
The IUPAC name of 5,6-dimethyl-3-(1,1,1-trifluoropropan-2-yloxy)pyridazine-4-carbothioamide (CID 66274589) is 5,6-dimethyl-3-(1,1,1-trifluoropropan-2-yloxy)pyridazine-4-carbothioamide.
What is the SMILES notation for 5,6-dimethyl-3-(1,1,1-trifluoropropan-2-yloxy)pyridazine-4-carbothioamide?
The canonical SMILES for 5,6-dimethyl-3-(1,1,1-trifluoropropan-2-yloxy)pyridazine-4-carbothioamide is Cc1nnc(OC(C)C(F)(F)F)c(C(N)=S)c1C.
What is the InChIKey of 5,6-dimethyl-3-(1,1,1-trifluoropropan-2-yloxy)pyridazine-4-carbothioamide?
The InChIKey is MPAWFRANNWKZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3OS/c1-4-5(2)15-16-9(7(4)8(14)18)17-6(3)10(11,12)13/h6H,1-3H3,(H2,14,18).
What are the key properties of 5,6-dimethyl-3-(1,1,1-trifluoropropan-2-yloxy)pyridazine-4-carbothioamide?
5,6-dimethyl-3-(1,1,1-trifluoropropan-2-yloxy)pyridazine-4-carbothioamide has a molecular weight of 279.29 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-(1,1,1-trifluoropropan-2-yloxy)pyridazine-4-carbothioamide is sourced from PubChem (CID 66274589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).