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

C14H14ClFN2S — CID 106521028

IUPAC6-(3-chloro-4-fluorophenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione
SMILESCc1c(-c2ccc(F)c(Cl)c2)[nH]c(C(C)C)nc1=S
InChIInChI=1S/C14H14ClFN2S/c1-7(2)13-17-12(8(3)14(19)18-13)9-4-5-11(16)10(15)6-9/h4-7H,1-3H3,(H,17,18,19)
InChIKeyJPCHBUXJRMNXDE-UHFFFAOYSA-N
MW296.80 g/mol
LogP5.03
Rot. Bonds2

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

6-(3-chloro-4-fluorophenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106521028) has the molecular formula C14H14ClFN2S and a molecular weight of 296.80 g/mol. Its IUPAC name is 6-(3-chloro-4-fluorophenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(3-chloro-4-fluorophenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106521028
Molecular FormulaC14H14ClFN2S
Molecular Weight296.80 g/mol
Exact Mass296.06
IUPAC Name6-(3-chloro-4-fluorophenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione
SMILESCc1c(-c2ccc(F)c(Cl)c2)[nH]c(C(C)C)nc1=S
InChIInChI=1S/C14H14ClFN2S/c1-7(2)13-17-12(8(3)14(19)18-13)9-4-5-11(16)10(15)6-9/h4-7H,1-3H3,(H,17,18,19)
InChIKeyJPCHBUXJRMNXDE-UHFFFAOYSA-N
XLogP5.03
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.80
LogP ≤ 55.03
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-(4-fluoro-3-methylphenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 106515067
5-methyl-2-propan-2-yl-6-(2,3,4-trifluorophenyl)-1H-pyrimidine-4-thione
CID 106517645
6-(2-chlorophenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 106515442
6-(3-chloro-4-fluorophenyl)-5-methyl-1H-pyrimidine-4-thione
CID 106521056
6-(4-ethylphenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 106516375
5-methyl-2-propan-2-yl-6-thiophen-3-yl-1H-pyrimidine-4-thione
CID 106518446
5-methyl-2-propan-2-yl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 106516763
6-(5-fluoro-2-methoxyphenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 106518318
5-methyl-2-propan-2-yl-6-pyridin-2-yl-1H-pyrimidine-4-thione
CID 106517774
5-methyl-2-propan-2-yl-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-4-thione
CID 106519290
2-tert-butyl-6-(3,5-dichlorophenyl)-5-methyl-1H-pyrimidine-4-thione
CID 106522652
2-(3-chloro-4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylic acid
CID 62532949

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-fluorophenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 6-(3-chloro-4-fluorophenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione (CID 106521028) is 6-(3-chloro-4-fluorophenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(3-chloro-4-fluorophenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(3-chloro-4-fluorophenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione is Cc1c(-c2ccc(F)c(Cl)c2)[nH]c(C(C)C)nc1=S.
What is the InChIKey of 6-(3-chloro-4-fluorophenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is JPCHBUXJRMNXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN2S/c1-7(2)13-17-12(8(3)14(19)18-13)9-4-5-11(16)10(15)6-9/h4-7H,1-3H3,(H,17,18,19).
What are the key properties of 6-(3-chloro-4-fluorophenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione?
6-(3-chloro-4-fluorophenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 296.80 g/mol, XLogP of 5.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-fluorophenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106521028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).