6-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-1H-pyrimidine-2-thione

C13H9F3N4S2 — CID 2821284

IUPAC6-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-1H-pyrimidine-2-thione
SMILESCn1nc(-c2ccc(-c3ccnc(=S)[nH]3)s2)cc1C(F)(F)F
InChIInChI=1S/C13H9F3N4S2/c1-20-11(13(14,15)16)6-8(19-20)10-3-2-9(22-10)7-4-5-17-12(21)18-7/h2-6H,1H3,(H,17,18,21)
InChIKeyAOSKQDUUZTVJCO-UHFFFAOYSA-N
MW342.37 g/mol
LogP4.29
Rot. Bonds2

About 6-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-1H-pyrimidine-2-thione

6-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-1H-pyrimidine-2-thione (PubChem CID 2821284) has the molecular formula C13H9F3N4S2 and a molecular weight of 342.37 g/mol. Its IUPAC name is 6-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-1H-pyrimidine-2-thione
PubChem CID2821284
Molecular FormulaC13H9F3N4S2
Molecular Weight342.37 g/mol
Exact Mass342.02
IUPAC Name6-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-1H-pyrimidine-2-thione
SMILESCn1nc(-c2ccc(-c3ccnc(=S)[nH]3)s2)cc1C(F)(F)F
InChIInChI=1S/C13H9F3N4S2/c1-20-11(13(14,15)16)6-8(19-20)10-3-2-9(22-10)7-4-5-17-12(21)18-7/h2-6H,1H3,(H,17,18,21)
InChIKeyAOSKQDUUZTVJCO-UHFFFAOYSA-N
XLogP4.29
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-1H-pyrimidine-2-thione?
The IUPAC name of 6-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-1H-pyrimidine-2-thione (CID 2821284) is 6-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-1H-pyrimidine-2-thione?
The canonical SMILES for 6-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-1H-pyrimidine-2-thione is Cn1nc(-c2ccc(-c3ccnc(=S)[nH]3)s2)cc1C(F)(F)F.
What is the InChIKey of 6-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-1H-pyrimidine-2-thione?
The InChIKey is AOSKQDUUZTVJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4S2/c1-20-11(13(14,15)16)6-8(19-20)10-3-2-9(22-10)7-4-5-17-12(21)18-7/h2-6H,1H3,(H,17,18,21).
What are the key properties of 6-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-1H-pyrimidine-2-thione?
6-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-1H-pyrimidine-2-thione has a molecular weight of 342.37 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-1H-pyrimidine-2-thione is sourced from PubChem (CID 2821284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).