2,6-dimethyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridine-3-carbothioamide

C13H18F3N3S — CID 81054762

IUPAC2,6-dimethyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridine-3-carbothioamide
SMILESCc1cc(N(CC(F)(F)F)C(C)C)c(C(N)=S)c(C)n1
InChIInChI=1S/C13H18F3N3S/c1-7(2)19(6-13(14,15)16)10-5-8(3)18-9(4)11(10)12(17)20/h5,7H,6H2,1-4H3,(H2,17,20)
InChIKeyKHZNMTFUUDLEDO-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.11
Rot. Bonds4

About 2,6-dimethyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridine-3-carbothioamide

2,6-dimethyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridine-3-carbothioamide (PubChem CID 81054762) has the molecular formula C13H18F3N3S and a molecular weight of 305.37 g/mol. Its IUPAC name is 2,6-dimethyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridine-3-carbothioamide.

Molecular Properties

Compound Name2,6-dimethyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridine-3-carbothioamide
PubChem CID81054762
Molecular FormulaC13H18F3N3S
Molecular Weight305.37 g/mol
Exact Mass305.12
IUPAC Name2,6-dimethyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridine-3-carbothioamide
SMILESCc1cc(N(CC(F)(F)F)C(C)C)c(C(N)=S)c(C)n1
InChIInChI=1S/C13H18F3N3S/c1-7(2)19(6-13(14,15)16)10-5-8(3)18-9(4)11(10)12(17)20/h5,7H,6H2,1-4H3,(H2,17,20)
InChIKeyKHZNMTFUUDLEDO-UHFFFAOYSA-N
XLogP3.11
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2,6-dimethyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridine-3-carbothioamide?
The IUPAC name of 2,6-dimethyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridine-3-carbothioamide (CID 81054762) is 2,6-dimethyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridine-3-carbothioamide.
What is the SMILES notation for 2,6-dimethyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridine-3-carbothioamide?
The canonical SMILES for 2,6-dimethyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridine-3-carbothioamide is Cc1cc(N(CC(F)(F)F)C(C)C)c(C(N)=S)c(C)n1.
What is the InChIKey of 2,6-dimethyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridine-3-carbothioamide?
The InChIKey is KHZNMTFUUDLEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3S/c1-7(2)19(6-13(14,15)16)10-5-8(3)18-9(4)11(10)12(17)20/h5,7H,6H2,1-4H3,(H2,17,20).
What are the key properties of 2,6-dimethyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridine-3-carbothioamide?
2,6-dimethyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridine-3-carbothioamide has a molecular weight of 305.37 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridine-3-carbothioamide is sourced from PubChem (CID 81054762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).