6-(trifluoromethyl)-1H-pyrimidine-2-thione

C10H6F6N4S2 — CID 158301528

IUPAC6-(trifluoromethyl)-1H-pyrimidine-2-thione
SMILESFC(F)(F)c1ccnc(=S)[nH]1.FC(F)(F)c1ccnc(=S)[nH]1
InChIInChI=1S/2C5H3F3N2S/c2*6-5(7,8)3-1-2-9-4(11)10-3/h2*1-2H,(H,9,10,11)
InChIKeyGMOBMESJTCKVJU-UHFFFAOYSA-N
MW360.31 g/mol
LogP4.32
Rot. Bonds

About 6-(trifluoromethyl)-1H-pyrimidine-2-thione

6-(trifluoromethyl)-1H-pyrimidine-2-thione (PubChem CID 158301528) has the molecular formula C10H6F6N4S2 and a molecular weight of 360.31 g/mol. Its IUPAC name is 6-(trifluoromethyl)-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-(trifluoromethyl)-1H-pyrimidine-2-thione
PubChem CID158301528
Molecular FormulaC10H6F6N4S2
Molecular Weight360.31 g/mol
Exact Mass359.99
IUPAC Name6-(trifluoromethyl)-1H-pyrimidine-2-thione
SMILESFC(F)(F)c1ccnc(=S)[nH]1.FC(F)(F)c1ccnc(=S)[nH]1
InChIInChI=1S/2C5H3F3N2S/c2*6-5(7,8)3-1-2-9-4(11)10-3/h2*1-2H,(H,9,10,11)
InChIKeyGMOBMESJTCKVJU-UHFFFAOYSA-N
XLogP4.32
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.31
LogP ≤ 54.32
H-Bond Donors ≤ 52
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 6-(trifluoromethyl)-1H-pyrimidine-2-thione?
The IUPAC name of 6-(trifluoromethyl)-1H-pyrimidine-2-thione (CID 158301528) is 6-(trifluoromethyl)-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-(trifluoromethyl)-1H-pyrimidine-2-thione?
The canonical SMILES for 6-(trifluoromethyl)-1H-pyrimidine-2-thione is FC(F)(F)c1ccnc(=S)[nH]1.FC(F)(F)c1ccnc(=S)[nH]1.
What is the InChIKey of 6-(trifluoromethyl)-1H-pyrimidine-2-thione?
The InChIKey is GMOBMESJTCKVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H3F3N2S/c2*6-5(7,8)3-1-2-9-4(11)10-3/h2*1-2H,(H,9,10,11).
What are the key properties of 6-(trifluoromethyl)-1H-pyrimidine-2-thione?
6-(trifluoromethyl)-1H-pyrimidine-2-thione has a molecular weight of 360.31 g/mol, XLogP of 4.32, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethyl)-1H-pyrimidine-2-thione is sourced from PubChem (CID 158301528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).