6-(2,3-difluorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione

C14H14F2N2S — CID 106518243

IUPAC6-(2,3-difluorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
SMILESCCCc1nc(=S)c(C)c(-c2cccc(F)c2F)[nH]1
InChIInChI=1S/C14H14F2N2S/c1-3-5-11-17-13(8(2)14(19)18-11)9-6-4-7-10(15)12(9)16/h4,6-7H,3,5H2,1-2H3,(H,17,18,19)
InChIKeyLDPJMHUPUVFKRI-UHFFFAOYSA-N
MW280.34 g/mol
LogP4.35
Rot. Bonds3

About 6-(2,3-difluorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione

6-(2,3-difluorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione (PubChem CID 106518243) has the molecular formula C14H14F2N2S and a molecular weight of 280.34 g/mol. Its IUPAC name is 6-(2,3-difluorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(2,3-difluorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
PubChem CID106518243
Molecular FormulaC14H14F2N2S
Molecular Weight280.34 g/mol
Exact Mass280.08
IUPAC Name6-(2,3-difluorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
SMILESCCCc1nc(=S)c(C)c(-c2cccc(F)c2F)[nH]1
InChIInChI=1S/C14H14F2N2S/c1-3-5-11-17-13(8(2)14(19)18-11)9-6-4-7-10(15)12(9)16/h4,6-7H,3,5H2,1-2H3,(H,17,18,19)
InChIKeyLDPJMHUPUVFKRI-UHFFFAOYSA-N
XLogP4.35
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(2-fluoro-3-methoxyphenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
CID 106520553
6-(1-benzothiophen-7-yl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
CID 106519841
6-(2,5-dichlorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
CID 106514926
6-(3-ethylphenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
CID 106519407
5-methyl-6-(3-methylphenyl)-2-propyl-1H-pyrimidine-4-thione
CID 106515365
6-(5-chloro-2-methoxyphenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
CID 106514760
6-(3,5-dichlorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
CID 106522685
2-ethyl-5-methyl-6-(3,4,5-trifluorophenyl)-1H-pyrimidine-4-thione
CID 106515648
6-(7-chloro-1-benzofuran-2-yl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
CID 106521975
2-ethyl-6-(4-fluoro-2-methylphenyl)-5-methyl-1H-pyrimidine-4-thione
CID 106514948
5-methyl-2-propan-2-yl-6-(2,3,4-trifluorophenyl)-1H-pyrimidine-4-thione
CID 106517645
1,2-difluoro-3-[4-[2-(4-propylphenyl)ethyl]phenyl]benzene
CID 142739583

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-difluorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 6-(2,3-difluorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione (CID 106518243) is 6-(2,3-difluorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(2,3-difluorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(2,3-difluorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione is CCCc1nc(=S)c(C)c(-c2cccc(F)c2F)[nH]1.
What is the InChIKey of 6-(2,3-difluorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione?
The InChIKey is LDPJMHUPUVFKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2S/c1-3-5-11-17-13(8(2)14(19)18-11)9-6-4-7-10(15)12(9)16/h4,6-7H,3,5H2,1-2H3,(H,17,18,19).
What are the key properties of 6-(2,3-difluorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione?
6-(2,3-difluorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione has a molecular weight of 280.34 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-difluorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106518243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).