6-prop-2-ynylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine

C8H6F3N3S — CID 146291225

IUPAC6-prop-2-ynylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine
SMILESC#CCSc1cc(N)nc(C(F)(F)F)n1
InChIInChI=1S/C8H6F3N3S/c1-2-3-15-6-4-5(12)13-7(14-6)8(9,10)11/h1,4H,3H2,(H2,12,13,14)
InChIKeyGXORKMHSHHZUSK-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.80
Rot. Bonds2

About 6-prop-2-ynylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine

6-prop-2-ynylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 146291225) has the molecular formula C8H6F3N3S and a molecular weight of 233.22 g/mol. Its IUPAC name is 6-prop-2-ynylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-prop-2-ynylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine
PubChem CID146291225
Molecular FormulaC8H6F3N3S
Molecular Weight233.22 g/mol
Exact Mass233.02
IUPAC Name6-prop-2-ynylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine
SMILESC#CCSc1cc(N)nc(C(F)(F)F)n1
InChIInChI=1S/C8H6F3N3S/c1-2-3-15-6-4-5(12)13-7(14-6)8(9,10)11/h1,4H,3H2,(H2,12,13,14)
InChIKeyGXORKMHSHHZUSK-UHFFFAOYSA-N
XLogP1.80
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-prop-2-ynylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 6-prop-2-ynylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine (CID 146291225) is 6-prop-2-ynylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-prop-2-ynylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 6-prop-2-ynylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine is C#CCSc1cc(N)nc(C(F)(F)F)n1.
What is the InChIKey of 6-prop-2-ynylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is GXORKMHSHHZUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3N3S/c1-2-3-15-6-4-5(12)13-7(14-6)8(9,10)11/h1,4H,3H2,(H2,12,13,14).
What are the key properties of 6-prop-2-ynylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine?
6-prop-2-ynylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 233.22 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-prop-2-ynylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 146291225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).