6-(1,1,2,2,3,3,4,4-octafluorobutyl)-4-phenyl-1H-pyrimidine-2-thione

C14H8F8N2S — CID 15352265

IUPAC6-(1,1,2,2,3,3,4,4-octafluorobutyl)-4-phenyl-1H-pyrimidine-2-thione
SMILESFC(F)C(F)(F)C(F)(F)C(F)(F)c1cc(-c2ccccc2)nc(=S)[nH]1
InChIInChI=1S/C14H8F8N2S/c15-10(16)13(19,20)14(21,22)12(17,18)9-6-8(23-11(25)24-9)7-4-2-1-3-5-7/h1-6,10H,(H,23,24,25)
InChIKeyPVUFZBZKRFSKOY-UHFFFAOYSA-N
MW388.28 g/mol
LogP5.43
Rot. Bonds5

About 6-(1,1,2,2,3,3,4,4-octafluorobutyl)-4-phenyl-1H-pyrimidine-2-thione

6-(1,1,2,2,3,3,4,4-octafluorobutyl)-4-phenyl-1H-pyrimidine-2-thione (PubChem CID 15352265) has the molecular formula C14H8F8N2S and a molecular weight of 388.28 g/mol. Its IUPAC name is 6-(1,1,2,2,3,3,4,4-octafluorobutyl)-4-phenyl-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-(1,1,2,2,3,3,4,4-octafluorobutyl)-4-phenyl-1H-pyrimidine-2-thione
PubChem CID15352265
Molecular FormulaC14H8F8N2S
Molecular Weight388.28 g/mol
Exact Mass388.03
IUPAC Name6-(1,1,2,2,3,3,4,4-octafluorobutyl)-4-phenyl-1H-pyrimidine-2-thione
SMILESFC(F)C(F)(F)C(F)(F)C(F)(F)c1cc(-c2ccccc2)nc(=S)[nH]1
InChIInChI=1S/C14H8F8N2S/c15-10(16)13(19,20)14(21,22)12(17,18)9-6-8(23-11(25)24-9)7-4-2-1-3-5-7/h1-6,10H,(H,23,24,25)
InChIKeyPVUFZBZKRFSKOY-UHFFFAOYSA-N
XLogP5.43
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.28
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-(1,1,2,2,3,3,4,4-octafluorobutyl)-4-phenyl-1H-pyrimidine-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2(1H)-Pyrimidinethione, 4,6-diphenyl-
CID 3038178
2-Oxo-4-phenyl-6-(1,1,2,2-tetrafluoroethyl)-1,2-dihydropyrimidine
CID 129738905
4-Methyl-6-phenylpyrimidine-2-thiol
CID 735996
Methyl trifluoromethyl phenyl 2-thiopyrimidine
CID 129845929
4-Phenyl-6-phenethyl-2(1 H)-pyrimidinthion
CID 13211248
3-(4-Fluorophenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione
CID 22428568
3-(3-Fluorophenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione
CID 22428575
4-Phenyl-6-(trifluoromethyl)pyrimidine-2-thiol
CID 3681786
4-(Difluoromethyl)-6-phenyl-2-pyrimidinethiol
CID 15352263
4,6-bis(4-fluorophenyl)-1H-pyrimidine-2-thione
CID 69500079
4-phenyl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-2-thione
CID 69500110
6-phenyl-4-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2-thione
CID 69500263

Frequently Asked Questions

What is the IUPAC name of 6-(1,1,2,2,3,3,4,4-octafluorobutyl)-4-phenyl-1H-pyrimidine-2-thione?
The IUPAC name of 6-(1,1,2,2,3,3,4,4-octafluorobutyl)-4-phenyl-1H-pyrimidine-2-thione (CID 15352265) is 6-(1,1,2,2,3,3,4,4-octafluorobutyl)-4-phenyl-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-(1,1,2,2,3,3,4,4-octafluorobutyl)-4-phenyl-1H-pyrimidine-2-thione?
The canonical SMILES for 6-(1,1,2,2,3,3,4,4-octafluorobutyl)-4-phenyl-1H-pyrimidine-2-thione is FC(F)C(F)(F)C(F)(F)C(F)(F)c1cc(-c2ccccc2)nc(=S)[nH]1.
What is the InChIKey of 6-(1,1,2,2,3,3,4,4-octafluorobutyl)-4-phenyl-1H-pyrimidine-2-thione?
The InChIKey is PVUFZBZKRFSKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F8N2S/c15-10(16)13(19,20)14(21,22)12(17,18)9-6-8(23-11(25)24-9)7-4-2-1-3-5-7/h1-6,10H,(H,23,24,25).
What are the key properties of 6-(1,1,2,2,3,3,4,4-octafluorobutyl)-4-phenyl-1H-pyrimidine-2-thione?
6-(1,1,2,2,3,3,4,4-octafluorobutyl)-4-phenyl-1H-pyrimidine-2-thione has a molecular weight of 388.28 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1,2,2,3,3,4,4-octafluorobutyl)-4-phenyl-1H-pyrimidine-2-thione is sourced from PubChem (CID 15352265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).