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

C13H12ClFN2S — CID 106475528

IUPAC2-(2-chloro-4-fluorophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1cc(=S)nc(-c2ccc(F)cc2Cl)[nH]1
InChIInChI=1S/C13H12ClFN2S/c1-7(2)11-6-12(18)17-13(16-11)9-4-3-8(15)5-10(9)14/h3-7H,1-2H3,(H,16,17,18)
InChIKeyYDBNGOXEDZMPEW-UHFFFAOYSA-N
MW282.77 g/mol
LogP4.72
Rot. Bonds2

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

2-(2-chloro-4-fluorophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106475528) has the molecular formula C13H12ClFN2S and a molecular weight of 282.77 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106475528
Molecular FormulaC13H12ClFN2S
Molecular Weight282.77 g/mol
Exact Mass282.04
IUPAC Name2-(2-chloro-4-fluorophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1cc(=S)nc(-c2ccc(F)cc2Cl)[nH]1
InChIInChI=1S/C13H12ClFN2S/c1-7(2)11-6-12(18)17-13(16-11)9-4-3-8(15)5-10(9)14/h3-7H,1-2H3,(H,16,17,18)
InChIKeyYDBNGOXEDZMPEW-UHFFFAOYSA-N
XLogP4.72
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 54.72
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-Methyl-2-phenylpyrimidine-4-thiol
CID 848833
2-(4-fluorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 21833487
2-(4-chlorophenyl)-5-methyl-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 57098023
2-(4-Fluorophenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478697
6-(4-fluorophenyl)-2-propyl-1H-pyrimidine-4-thione
CID 106514537
2-(4-chloro-3-fluorophenyl)-6-methyl-1H-1,3,5-triazine-4-thione
CID 143876489
4-(2-Chloro-4-fluorophenyl)-5-ethenyl-2-(1-ethenylsulfanylethenyl)-6-methyl-1,4-dihydropyrimidine
CID 145233485
2-(2-chloro-5-ethylphenyl)-5-fluoro-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-methylidene-1H-pyrimidine
CID 166797833
4-(2-Chloro-4-fluorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 3904253
4-(2-Chloro-4-fluorophenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
CID 4422901
2-(3-fluorophenyl)-6-methyl-4(3H)-pyrimidinethione
CID 53331000
2-(4-fluorophenyl)-6-methyl-4(3H)-pyrimidinethione
CID 53331001

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(2-chloro-4-fluorophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione (CID 106475528) is 2-(2-chloro-4-fluorophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(2-chloro-4-fluorophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(2-chloro-4-fluorophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione is CC(C)c1cc(=S)nc(-c2ccc(F)cc2Cl)[nH]1.
What is the InChIKey of 2-(2-chloro-4-fluorophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is YDBNGOXEDZMPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2S/c1-7(2)11-6-12(18)17-13(16-11)9-4-3-8(15)5-10(9)14/h3-7H,1-2H3,(H,16,17,18).
What are the key properties of 2-(2-chloro-4-fluorophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
2-(2-chloro-4-fluorophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 282.77 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).