6-[3-(difluoromethoxy)phenyl]-1H-pyrimidine-2-thione

C11H8F2N2OS — CID 4773801

IUPAC6-[3-(difluoromethoxy)phenyl]-1H-pyrimidine-2-thione
SMILESFC(F)Oc1cccc(-c2ccnc(=S)[nH]2)c1
InChIInChI=1S/C11H8F2N2OS/c12-10(13)16-8-3-1-2-7(6-8)9-4-5-14-11(17)15-9/h1-6,10H,(H,14,15,17)
InChIKeyMWHSLYJTDDARRI-UHFFFAOYSA-N
MW254.26 g/mol
LogP3.41
Rot. Bonds3

About 6-[3-(difluoromethoxy)phenyl]-1H-pyrimidine-2-thione

6-[3-(difluoromethoxy)phenyl]-1H-pyrimidine-2-thione (PubChem CID 4773801) has the molecular formula C11H8F2N2OS and a molecular weight of 254.26 g/mol. Its IUPAC name is 6-[3-(difluoromethoxy)phenyl]-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-[3-(difluoromethoxy)phenyl]-1H-pyrimidine-2-thione
PubChem CID4773801
Molecular FormulaC11H8F2N2OS
Molecular Weight254.26 g/mol
Exact Mass254.03
IUPAC Name6-[3-(difluoromethoxy)phenyl]-1H-pyrimidine-2-thione
SMILESFC(F)Oc1cccc(-c2ccnc(=S)[nH]2)c1
InChIInChI=1S/C11H8F2N2OS/c12-10(13)16-8-3-1-2-7(6-8)9-4-5-14-11(17)15-9/h1-6,10H,(H,14,15,17)
InChIKeyMWHSLYJTDDARRI-UHFFFAOYSA-N
XLogP3.41
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 53.41
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

5-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazole
CID 90945795
1-[5-[3-(difluoromethoxy)phenyl]-1H-imidazol-2-yl]-3-methoxypropan-1-amine
CID 62476310
5-[3-(difluoromethoxy)phenyl]-2-(pyrrolidin-2-ylmethyl)-1H-imidazole
CID 61366282
4-(difluoromethoxy)-2-(1H-pyrazol-5-yl)pyridine
CID 146279888
CID 171643489
CID 171643489
2-[3-(difluoromethoxy)phenyl]-5-pyridin-2-yl-1,3,4-oxadiazole
CID 19582896
5,6-dichloro-2-[3-(difluoromethoxy)phenyl]-1H-benzimidazole
CID 82005562
2-[3-(difluoromethoxy)phenyl]-1H-benzimidazol-4-amine
CID 63692783
3-[3-(difluoromethoxy)phenyl]-1,4-dihydropyrazol-5-one
CID 114763691
3-(difluoromethoxy)-5-pyridin-3-ylpyridine
CID 46316889
2-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazo[4,5-b]pyridine
CID 81137452
5-[3-(difluoromethoxy)phenyl]-1,2-oxazol-3-amine
CID 66199211

Frequently Asked Questions

What is the IUPAC name of 6-[3-(difluoromethoxy)phenyl]-1H-pyrimidine-2-thione?
The IUPAC name of 6-[3-(difluoromethoxy)phenyl]-1H-pyrimidine-2-thione (CID 4773801) is 6-[3-(difluoromethoxy)phenyl]-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-[3-(difluoromethoxy)phenyl]-1H-pyrimidine-2-thione?
The canonical SMILES for 6-[3-(difluoromethoxy)phenyl]-1H-pyrimidine-2-thione is FC(F)Oc1cccc(-c2ccnc(=S)[nH]2)c1.
What is the InChIKey of 6-[3-(difluoromethoxy)phenyl]-1H-pyrimidine-2-thione?
The InChIKey is MWHSLYJTDDARRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N2OS/c12-10(13)16-8-3-1-2-7(6-8)9-4-5-14-11(17)15-9/h1-6,10H,(H,14,15,17).
What are the key properties of 6-[3-(difluoromethoxy)phenyl]-1H-pyrimidine-2-thione?
6-[3-(difluoromethoxy)phenyl]-1H-pyrimidine-2-thione has a molecular weight of 254.26 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(difluoromethoxy)phenyl]-1H-pyrimidine-2-thione is sourced from PubChem (CID 4773801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).