6-(3-chloro-5-fluorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione

C14H14ClFN2S — CID 106521142

IUPAC6-(3-chloro-5-fluorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
SMILESCCCc1nc(=S)c(C)c(-c2cc(F)cc(Cl)c2)[nH]1
InChIInChI=1S/C14H14ClFN2S/c1-3-4-12-17-13(8(2)14(19)18-12)9-5-10(15)7-11(16)6-9/h5-7H,3-4H2,1-2H3,(H,17,18,19)
InChIKeyNSMATTMHOYKAFL-UHFFFAOYSA-N
MW296.80 g/mol
LogP4.86
Rot. Bonds3

About 6-(3-chloro-5-fluorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione

6-(3-chloro-5-fluorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione (PubChem CID 106521142) has the molecular formula C14H14ClFN2S and a molecular weight of 296.80 g/mol. Its IUPAC name is 6-(3-chloro-5-fluorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(3-chloro-5-fluorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
PubChem CID106521142
Molecular FormulaC14H14ClFN2S
Molecular Weight296.80 g/mol
Exact Mass296.06
IUPAC Name6-(3-chloro-5-fluorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
SMILESCCCc1nc(=S)c(C)c(-c2cc(F)cc(Cl)c2)[nH]1
InChIInChI=1S/C14H14ClFN2S/c1-3-4-12-17-13(8(2)14(19)18-12)9-5-10(15)7-11(16)6-9/h5-7H,3-4H2,1-2H3,(H,17,18,19)
InChIKeyNSMATTMHOYKAFL-UHFFFAOYSA-N
XLogP4.86
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 54.86
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-(3,5-dichlorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
CID 106522685
6-(2,5-dichlorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
CID 106514926
5-methyl-6-(3-methylphenyl)-2-propyl-1H-pyrimidine-4-thione
CID 106515365
6-(3-ethylphenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
CID 106519407
6-(5-chloro-2-methoxyphenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
CID 106514760
2-ethyl-5-methyl-6-(3,4,5-trifluorophenyl)-1H-pyrimidine-4-thione
CID 106515648
6-(3,5-difluorophenyl)-2,5-dimethyl-1H-pyrimidine-4-thione
CID 106514155
6-(2,3-difluorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
CID 106518243
5-methyl-2-propyl-6-quinolin-7-yl-1H-pyrimidine-4-thione
CID 106519775
2-tert-butyl-6-(3,5-dichlorophenyl)-5-methyl-1H-pyrimidine-4-thione
CID 106522652
6-(7-chloro-1-benzofuran-2-yl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
CID 106521975
6-(2-fluoro-3-methoxyphenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
CID 106520553

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-5-fluorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 6-(3-chloro-5-fluorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione (CID 106521142) is 6-(3-chloro-5-fluorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(3-chloro-5-fluorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(3-chloro-5-fluorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione is CCCc1nc(=S)c(C)c(-c2cc(F)cc(Cl)c2)[nH]1.
What is the InChIKey of 6-(3-chloro-5-fluorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione?
The InChIKey is NSMATTMHOYKAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN2S/c1-3-4-12-17-13(8(2)14(19)18-12)9-5-10(15)7-11(16)6-9/h5-7H,3-4H2,1-2H3,(H,17,18,19).
What are the key properties of 6-(3-chloro-5-fluorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione?
6-(3-chloro-5-fluorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione has a molecular weight of 296.80 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-5-fluorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106521142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).