6-ethynyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione

C7H3F3N2S — CID 131064866

IUPAC6-ethynyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione
SMILESC#Cc1cc(=S)nc(C(F)(F)F)[nH]1
InChIInChI=1S/C7H3F3N2S/c1-2-4-3-5(13)12-6(11-4)7(8,9)10/h1,3H,(H,11,12,13)
InChIKeyRBHXGOCDHVJNPB-UHFFFAOYSA-N
MW204.18 g/mol
LogP2.14
Rot. Bonds

About 6-ethynyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione

6-ethynyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione (PubChem CID 131064866) has the molecular formula C7H3F3N2S and a molecular weight of 204.18 g/mol. Its IUPAC name is 6-ethynyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-ethynyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione
PubChem CID131064866
Molecular FormulaC7H3F3N2S
Molecular Weight204.18 g/mol
Exact Mass204.00
IUPAC Name6-ethynyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione
SMILESC#Cc1cc(=S)nc(C(F)(F)F)[nH]1
InChIInChI=1S/C7H3F3N2S/c1-2-4-3-5(13)12-6(11-4)7(8,9)10/h1,3H,(H,11,12,13)
InChIKeyRBHXGOCDHVJNPB-UHFFFAOYSA-N
XLogP2.14
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione
CID 4520586
2-methyl-6-(trifluoromethyl)-1H-pyrimidine-4-thione
CID 19820614
2,6-bis(trifluoromethyl)-1H-pyrimidine-4-thione
CID 33695438
6-(difluoromethyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione
CID 99985779

Frequently Asked Questions

What is the IUPAC name of 6-ethynyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-ethynyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione (CID 131064866) is 6-ethynyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-ethynyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-ethynyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione is C#Cc1cc(=S)nc(C(F)(F)F)[nH]1.
What is the InChIKey of 6-ethynyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione?
The InChIKey is RBHXGOCDHVJNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F3N2S/c1-2-4-3-5(13)12-6(11-4)7(8,9)10/h1,3H,(H,11,12,13).
What are the key properties of 6-ethynyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione?
6-ethynyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione has a molecular weight of 204.18 g/mol, XLogP of 2.14, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 131064866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).