6-(1-propylpyrazol-4-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione

C12H12F3N3S — CID 106515979

IUPAC6-(1-propylpyrazol-4-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione
SMILESCCCn1cc(-c2cc(C(F)(F)F)cc(=S)[nH]2)cn1
InChIInChI=1S/C12H12F3N3S/c1-2-3-18-7-8(6-16-18)10-4-9(12(13,14)15)5-11(19)17-10/h4-7H,2-3H2,1H3,(H,17,19)
InChIKeyJBYTWKORXSUWBL-UHFFFAOYSA-N
MW287.31 g/mol
LogP4.04
Rot. Bonds3

About 6-(1-propylpyrazol-4-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione

6-(1-propylpyrazol-4-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione (PubChem CID 106515979) has the molecular formula C12H12F3N3S and a molecular weight of 287.31 g/mol. Its IUPAC name is 6-(1-propylpyrazol-4-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione.

Molecular Properties

Compound Name6-(1-propylpyrazol-4-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione
PubChem CID106515979
Molecular FormulaC12H12F3N3S
Molecular Weight287.31 g/mol
Exact Mass287.07
IUPAC Name6-(1-propylpyrazol-4-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione
SMILESCCCn1cc(-c2cc(C(F)(F)F)cc(=S)[nH]2)cn1
InChIInChI=1S/C12H12F3N3S/c1-2-3-18-7-8(6-16-18)10-4-9(12(13,14)15)5-11(19)17-10/h4-7H,2-3H2,1H3,(H,17,19)
InChIKeyJBYTWKORXSUWBL-UHFFFAOYSA-N
XLogP4.04
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 54.04
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 6-(1-propylpyrazol-4-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione?
The IUPAC name of 6-(1-propylpyrazol-4-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione (CID 106515979) is 6-(1-propylpyrazol-4-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione.
What is the SMILES notation for 6-(1-propylpyrazol-4-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione?
The canonical SMILES for 6-(1-propylpyrazol-4-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione is CCCn1cc(-c2cc(C(F)(F)F)cc(=S)[nH]2)cn1.
What is the InChIKey of 6-(1-propylpyrazol-4-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione?
The InChIKey is JBYTWKORXSUWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3S/c1-2-3-18-7-8(6-16-18)10-4-9(12(13,14)15)5-11(19)17-10/h4-7H,2-3H2,1H3,(H,17,19).
What are the key properties of 6-(1-propylpyrazol-4-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione?
6-(1-propylpyrazol-4-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione has a molecular weight of 287.31 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-propylpyrazol-4-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione is sourced from PubChem (CID 106515979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).