6-[4-(difluoromethylsulfanyl)phenyl]-5-methoxy-1H-pyrimidine-4-thione

C12H10F2N2OS2 — CID 106515020

IUPAC6-[4-(difluoromethylsulfanyl)phenyl]-5-methoxy-1H-pyrimidine-4-thione
SMILESCOc1c(-c2ccc(SC(F)F)cc2)[nH]cnc1=S
InChIInChI=1S/C12H10F2N2OS2/c1-17-10-9(15-6-16-11(10)18)7-2-4-8(5-3-7)19-12(13)14/h2-6,12H,1H3,(H,15,16,18)
InChIKeyRHWPVHZAFKYKAC-UHFFFAOYSA-N
MW300.36 g/mol
LogP4.13
Rot. Bonds4

About 6-[4-(difluoromethylsulfanyl)phenyl]-5-methoxy-1H-pyrimidine-4-thione

6-[4-(difluoromethylsulfanyl)phenyl]-5-methoxy-1H-pyrimidine-4-thione (PubChem CID 106515020) has the molecular formula C12H10F2N2OS2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 6-[4-(difluoromethylsulfanyl)phenyl]-5-methoxy-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-[4-(difluoromethylsulfanyl)phenyl]-5-methoxy-1H-pyrimidine-4-thione
PubChem CID106515020
Molecular FormulaC12H10F2N2OS2
Molecular Weight300.36 g/mol
Exact Mass300.02
IUPAC Name6-[4-(difluoromethylsulfanyl)phenyl]-5-methoxy-1H-pyrimidine-4-thione
SMILESCOc1c(-c2ccc(SC(F)F)cc2)[nH]cnc1=S
InChIInChI=1S/C12H10F2N2OS2/c1-17-10-9(15-6-16-11(10)18)7-2-4-8(5-3-7)19-12(13)14/h2-6,12H,1H3,(H,15,16,18)
InChIKeyRHWPVHZAFKYKAC-UHFFFAOYSA-N
XLogP4.13
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 54.13
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

5-methoxy-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 106514628
5-methoxy-6-(3-methoxy-2-pyridinyl)-1H-pyrimidine-4-thione
CID 114055039
6-(3-chlorothiophen-2-yl)-5-methoxy-1H-pyrimidine-4-thione
CID 107362481
5-methoxy-6-(5-propoxy-3-pyridinyl)-1H-pyrimidine-4-thione
CID 106520720
5-methoxy-6-(2-propoxyphenyl)-1H-pyrimidine-4-thione
CID 106521547
6-(2-cyclobutylphenyl)-5-methoxy-1H-pyrimidine-4-thione
CID 106522327
5-propan-2-yl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 106514662
5-ethyl-6-(4-methylphenyl)-1H-pyrimidine-4-thione
CID 106513870
6-(3,5-dimethoxyphenyl)-5-ethyl-1H-pyrimidine-4-thione
CID 106519161
2-[4-(difluoromethylsulfanyl)phenyl]-5-ethylpyrimidine
CID 19436410
5-ethyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 106514616
N-[4-(difluoromethylsulfanyl)phenyl]-3,4,5-trimethoxybenzamide
CID 4024378

Frequently Asked Questions

What is the IUPAC name of 6-[4-(difluoromethylsulfanyl)phenyl]-5-methoxy-1H-pyrimidine-4-thione?
The IUPAC name of 6-[4-(difluoromethylsulfanyl)phenyl]-5-methoxy-1H-pyrimidine-4-thione (CID 106515020) is 6-[4-(difluoromethylsulfanyl)phenyl]-5-methoxy-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-[4-(difluoromethylsulfanyl)phenyl]-5-methoxy-1H-pyrimidine-4-thione?
The canonical SMILES for 6-[4-(difluoromethylsulfanyl)phenyl]-5-methoxy-1H-pyrimidine-4-thione is COc1c(-c2ccc(SC(F)F)cc2)[nH]cnc1=S.
What is the InChIKey of 6-[4-(difluoromethylsulfanyl)phenyl]-5-methoxy-1H-pyrimidine-4-thione?
The InChIKey is RHWPVHZAFKYKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2OS2/c1-17-10-9(15-6-16-11(10)18)7-2-4-8(5-3-7)19-12(13)14/h2-6,12H,1H3,(H,15,16,18).
What are the key properties of 6-[4-(difluoromethylsulfanyl)phenyl]-5-methoxy-1H-pyrimidine-4-thione?
6-[4-(difluoromethylsulfanyl)phenyl]-5-methoxy-1H-pyrimidine-4-thione has a molecular weight of 300.36 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(difluoromethylsulfanyl)phenyl]-5-methoxy-1H-pyrimidine-4-thione is sourced from PubChem (CID 106515020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).