6-[4-(difluoromethylsulfanyl)phenyl]-2-(trifluoromethyl)-1H-pyrimidine-4-thione

C12H7F5N2S2 — CID 106776709

IUPAC6-[4-(difluoromethylsulfanyl)phenyl]-2-(trifluoromethyl)-1H-pyrimidine-4-thione
SMILESFC(F)Sc1ccc(-c2cc(=S)nc(C(F)(F)F)[nH]2)cc1
InChIInChI=1S/C12H7F5N2S2/c13-11(14)21-7-3-1-6(2-4-7)8-5-9(20)19-10(18-8)12(15,16)17/h1-5,11H,(H,18,19,20)
InChIKeyDVGQMIOODCQJOG-UHFFFAOYSA-N
MW338.33 g/mol
LogP5.14
Rot. Bonds3

About 6-[4-(difluoromethylsulfanyl)phenyl]-2-(trifluoromethyl)-1H-pyrimidine-4-thione

6-[4-(difluoromethylsulfanyl)phenyl]-2-(trifluoromethyl)-1H-pyrimidine-4-thione (PubChem CID 106776709) has the molecular formula C12H7F5N2S2 and a molecular weight of 338.33 g/mol. Its IUPAC name is 6-[4-(difluoromethylsulfanyl)phenyl]-2-(trifluoromethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-[4-(difluoromethylsulfanyl)phenyl]-2-(trifluoromethyl)-1H-pyrimidine-4-thione
PubChem CID106776709
Molecular FormulaC12H7F5N2S2
Molecular Weight338.33 g/mol
Exact Mass338.00
IUPAC Name6-[4-(difluoromethylsulfanyl)phenyl]-2-(trifluoromethyl)-1H-pyrimidine-4-thione
SMILESFC(F)Sc1ccc(-c2cc(=S)nc(C(F)(F)F)[nH]2)cc1
InChIInChI=1S/C12H7F5N2S2/c13-11(14)21-7-3-1-6(2-4-7)8-5-9(20)19-10(18-8)12(15,16)17/h1-5,11H,(H,18,19,20)
InChIKeyDVGQMIOODCQJOG-UHFFFAOYSA-N
XLogP5.14
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.33
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(5-methyl-3-pyridinyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione
CID 106776967
6-(5-propan-2-yloxy-3-pyridinyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione
CID 106776980
6-[4-(difluoromethylsulfanyl)phenyl]-4-(trifluoromethyl)pyridin-2-amine
CID 102716571
5-[4-sulfanylidene-2-(trifluoromethyl)-1H-pyrimidin-6-yl]thiophene-2-carbonitrile
CID 106776757
2-tert-butyl-6-(3,4-dichlorophenyl)-1H-pyrimidine-4-thione
CID 106516354
6-(2-methylpropyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione
CID 106776854
5-[4-(difluoromethylsulfanyl)phenyl]-1,2-oxazol-3-amine
CID 117357259
1-tert-butyl-4-[fluoro(fluoro)methyl]sulfanylbenzene
CID 172516417
N-[4-(difluoromethylsulfanyl)phenyl]-4-(trifluoromethyl)benzamide
CID 2567810
6-[4-(difluoromethylsulfanyl)phenyl]-5-methoxy-1H-pyrimidine-4-thione
CID 106515020
2-tert-butyl-6-quinolin-6-yl-1H-pyrimidine-4-thione
CID 106519638
3-[4-(difluoromethylsulfanyl)phenyl]-1,2-oxazol-5-amine
CID 117357277

Frequently Asked Questions

What is the IUPAC name of 6-[4-(difluoromethylsulfanyl)phenyl]-2-(trifluoromethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-[4-(difluoromethylsulfanyl)phenyl]-2-(trifluoromethyl)-1H-pyrimidine-4-thione (CID 106776709) is 6-[4-(difluoromethylsulfanyl)phenyl]-2-(trifluoromethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-[4-(difluoromethylsulfanyl)phenyl]-2-(trifluoromethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-[4-(difluoromethylsulfanyl)phenyl]-2-(trifluoromethyl)-1H-pyrimidine-4-thione is FC(F)Sc1ccc(-c2cc(=S)nc(C(F)(F)F)[nH]2)cc1.
What is the InChIKey of 6-[4-(difluoromethylsulfanyl)phenyl]-2-(trifluoromethyl)-1H-pyrimidine-4-thione?
The InChIKey is DVGQMIOODCQJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F5N2S2/c13-11(14)21-7-3-1-6(2-4-7)8-5-9(20)19-10(18-8)12(15,16)17/h1-5,11H,(H,18,19,20).
What are the key properties of 6-[4-(difluoromethylsulfanyl)phenyl]-2-(trifluoromethyl)-1H-pyrimidine-4-thione?
6-[4-(difluoromethylsulfanyl)phenyl]-2-(trifluoromethyl)-1H-pyrimidine-4-thione has a molecular weight of 338.33 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(difluoromethylsulfanyl)phenyl]-2-(trifluoromethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106776709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).