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

C9H6F3N3S2 — CID 106787656

IUPAC5-methyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-2-thione
SMILESCc1cnc(=S)[nH]c1-c1cnc(C(F)(F)F)s1
InChIInChI=1S/C9H6F3N3S2/c1-4-2-14-8(16)15-6(4)5-3-13-7(17-5)9(10,11)12/h2-3H,1H3,(H,14,15,16)
InChIKeyCKKPXWPNWDJZQS-UHFFFAOYSA-N
MW277.30 g/mol
LogP3.59
Rot. Bonds1

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

5-methyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-2-thione (PubChem CID 106787656) has the molecular formula C9H6F3N3S2 and a molecular weight of 277.30 g/mol. Its IUPAC name is 5-methyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name5-methyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-2-thione
PubChem CID106787656
Molecular FormulaC9H6F3N3S2
Molecular Weight277.30 g/mol
Exact Mass277.00
IUPAC Name5-methyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-2-thione
SMILESCc1cnc(=S)[nH]c1-c1cnc(C(F)(F)F)s1
InChIInChI=1S/C9H6F3N3S2/c1-4-2-14-8(16)15-6(4)5-3-13-7(17-5)9(10,11)12/h2-3H,1H3,(H,14,15,16)
InChIKeyCKKPXWPNWDJZQS-UHFFFAOYSA-N
XLogP3.59
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(trifluoromethyl)-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyridine-2-thione
CID 106787570
2-tert-butyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione
CID 106787574
5-fluoro-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-2-thione
CID 106787590
2-cyclopropyl-5-methyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione
CID 106787592
6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidin-2-one
CID 106787596
6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrazine-2-thione
CID 106787599
2-ethyl-5-methyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione
CID 106787603
5-propan-2-yl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione
CID 106787604
6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-2-thione
CID 106787614
6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-4-thione
CID 106787616
2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyridine-4-thione
CID 106787623
6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyridine-2-thione
CID 106787635

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-2-thione?
The IUPAC name of 5-methyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-2-thione (CID 106787656) is 5-methyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-2-thione.
What is the SMILES notation for 5-methyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-2-thione?
The canonical SMILES for 5-methyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-2-thione is Cc1cnc(=S)[nH]c1-c1cnc(C(F)(F)F)s1.
What is the InChIKey of 5-methyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-2-thione?
The InChIKey is CKKPXWPNWDJZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3S2/c1-4-2-14-8(16)15-6(4)5-3-13-7(17-5)9(10,11)12/h2-3H,1H3,(H,14,15,16).
What are the key properties of 5-methyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-2-thione?
5-methyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-2-thione has a molecular weight of 277.30 g/mol, XLogP of 3.59, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidine-2-thione is sourced from PubChem (CID 106787656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).